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Acylaminobenzoic acid and derivatives

Organic compounds that consist of a benzoic acid with an acylamino substitution; an acylamino substitution consists of a carbon atom bonded to a carbonyl group that is bonded to a nitrogen atom bonded to a hydrogen atom and an organic group.

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1

N-Succinimidyl 3-maleimidobenzoate, 95%

CAS: 58626-38-3 Molecular Formula: C15H10N2O6 Molecular Weight (g/mol): 314.253 MDL Number: MFCD00005514 InChI Key: LLXVXPPXELIDGQ-UHFFFAOYSA-N Synonym: 3-maleimidobenzoic acid n-hydroxysuccinimide ester,n-succinimidyl 3-maleimidobenzoate,3-maleimidobenzoyl n-hydroxysuccinimide,1-3-2,5-dioxopyrrolidinyl oxy carbonyl phenyl-1h-pyrrole-2,5-dione,m-maleimidobenzoyl-n-hydroxysuccinimide ester,2,5-dioxopyrrolidin-1-yl 3-2,5-dioxopyrrol-1-yl benzoate,3-n-maleimidobenzoic acid n-succinimidyl ester,2,5-dioxopyrrolidin-1-yl 3-2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl benzoate,ambotzpeg2090 PubChem CID: 93861 IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)benzoate SMILES: C1CC(=O)N(C1=O)OC(=O)C2=CC(=CC=C2)N3C(=O)C=CC3=O

PubChem CID 93861
CAS 58626-38-3
Molecular Weight (g/mol) 314.253
MDL Number MFCD00005514
SMILES C1CC(=O)N(C1=O)OC(=O)C2=CC(=CC=C2)N3C(=O)C=CC3=O
Synonym 3-maleimidobenzoic acid n-hydroxysuccinimide ester,n-succinimidyl 3-maleimidobenzoate,3-maleimidobenzoyl n-hydroxysuccinimide,1-3-2,5-dioxopyrrolidinyl oxy carbonyl phenyl-1h-pyrrole-2,5-dione,m-maleimidobenzoyl-n-hydroxysuccinimide ester,2,5-dioxopyrrolidin-1-yl 3-2,5-dioxopyrrol-1-yl benzoate,3-n-maleimidobenzoic acid n-succinimidyl ester,2,5-dioxopyrrolidin-1-yl 3-2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl benzoate,ambotzpeg2090
IUPAC Name (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)benzoate
InChI Key LLXVXPPXELIDGQ-UHFFFAOYSA-N
Molecular Formula C15H10N2O6
2

N-(4-Carboxyphenyl)succinamic acid, 99%, Thermo Scientific Chemicals

CAS: 76475-62-2 Molecular Formula: C11H11NO5 Molecular Weight (g/mol): 237.21 MDL Number: MFCD00020530 InChI Key: IOKXKKSBNJCKOY-UHFFFAOYSA-N Synonym: 4-3-carboxypropanamido benzoic acid,4-3-carboxypropanoyl amino benzoic acid,n-4-carboxyphenyl succinamic acid,4-3-carboxypropanoylamino benzoic acid,cbkinase1_000202,cbkinase1_012602,cambridge id 5122038,n-4-carboxyphenyl succinamidic acid,4-2-carboxyethylcarboxamido benzoic acid PubChem CID: 765581 IUPAC Name: 4-(3-carboxypropanoylamino)benzoic acid SMILES: OC(=O)CCC(=O)NC1=CC=C(C=C1)C(O)=O

PubChem CID 765581
CAS 76475-62-2
Molecular Weight (g/mol) 237.21
MDL Number MFCD00020530
SMILES OC(=O)CCC(=O)NC1=CC=C(C=C1)C(O)=O
Synonym 4-3-carboxypropanamido benzoic acid,4-3-carboxypropanoyl amino benzoic acid,n-4-carboxyphenyl succinamic acid,4-3-carboxypropanoylamino benzoic acid,cbkinase1_000202,cbkinase1_012602,cambridge id 5122038,n-4-carboxyphenyl succinamidic acid,4-2-carboxyethylcarboxamido benzoic acid
IUPAC Name 4-(3-carboxypropanoylamino)benzoic acid
InChI Key IOKXKKSBNJCKOY-UHFFFAOYSA-N
Molecular Formula C11H11NO5
3

N-Acetal Bromopride, TRC

CAS: 94135-22-5 Molecular Formula: C16H24BrN3O3 Molecular Weight (g/mol): 386.28 Synonym: 4-(Acetylamino)-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide,Bromopride Impurity A IUPAC Name: 4-acetamido-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide SMILES: CCN(CC)CCNC(=O)c1cc(Br)c(NC(=O)C)cc1OC

CAS 94135-22-5
Molecular Weight (g/mol) 386.28
SMILES CCN(CC)CCNC(=O)c1cc(Br)c(NC(=O)C)cc1OC
Synonym 4-(Acetylamino)-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide,Bromopride Impurity A
IUPAC Name 4-acetamido-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
Molecular Formula C16H24BrN3O3
4

N-Formyl Benzocaine, TRC

CAS: 5422-63-9 Molecular Formula: C10 H11 N O3 Molecular Weight (g/mol): 193.199 Synonym: 4-(Formylamino)benzoic Acid Ethyl Ester,Benzoic acid, p-formamido-, ethyl ester (6CI),Ethyl 4-(formylamino)benzoate,Ethyl 4-formamidobenzoate,Ethyl p-formamidobenzoate,NSC 12009,Ethyl 4-Formamidobenzoate,N-Formylbenzocaine,N-Formyl benzocaine IUPAC Name: ethyl 4-formamidobenzoate SMILES: CCOC(=O)c1ccc(NC=O)cc1

CAS 5422-63-9
Molecular Weight (g/mol) 193.199
SMILES CCOC(=O)c1ccc(NC=O)cc1
Synonym 4-(Formylamino)benzoic Acid Ethyl Ester,Benzoic acid, p-formamido-, ethyl ester (6CI),Ethyl 4-(formylamino)benzoate,Ethyl 4-formamidobenzoate,Ethyl p-formamidobenzoate,NSC 12009,Ethyl 4-Formamidobenzoate,N-Formylbenzocaine,N-Formyl benzocaine
IUPAC Name ethyl 4-formamidobenzoate
Molecular Formula C10 H11 N O3
5

Metalaxyl metabolit CGA 108906, TRC

CAS: 104390-56-9 Molecular Formula: C14 H17 N O6 Molecular Weight (g/mol): 295.29 Synonym: 2-[(1-Carboxyethyl)(2-methoxyacetyl)amino]-3-methylbenzoic acid,2-[(1-Carboxyethyl)(methoxyacetyl)amino]-3-methyl-benzoic Acid,Benzoic acid, 2-[(1-carboxyethyl)(methoxyacetyl)amino]-3-methyl- (9CI),Benzoic acid, 2-[(1-carboxyethyl)(methoxyacetyl)amino]-3-methyl-, (±)-,Metalaxyl metabolite CGA 108906 IUPAC Name: 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid SMILES: COCC(=O)N(C(C)C(=O)O)c1c(C)cccc1C(=O)O

CAS 104390-56-9
Molecular Weight (g/mol) 295.29
SMILES COCC(=O)N(C(C)C(=O)O)c1c(C)cccc1C(=O)O
Synonym 2-[(1-Carboxyethyl)(2-methoxyacetyl)amino]-3-methylbenzoic acid,2-[(1-Carboxyethyl)(methoxyacetyl)amino]-3-methyl-benzoic Acid,Benzoic acid, 2-[(1-carboxyethyl)(methoxyacetyl)amino]-3-methyl- (9CI),Benzoic acid, 2-[(1-carboxyethyl)(methoxyacetyl)amino]-3-methyl-, (±)-,Metalaxyl metabolite CGA 108906
IUPAC Name 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
Molecular Formula C14 H17 N O6
6

5-Acetamido-2-aminobenzoic acid, 97%

CAS: 50670-83-2 Molecular Formula: C9H10N2O3 Molecular Weight (g/mol): 194.19 MDL Number: MFCD00060120 InChI Key: GSOHXJQXAKNJES-UHFFFAOYSA-N Synonym: 5-acetamidoanthranilic acid,2-amino-5-acetamidobenzoic acid,benzoic acid, 5-acetylamino-2-amino,5-acetylamino-2-aminobenzoic acid,5-acetamino-2-aminobenzoic acid,5-acetamidoanthranilicacid,acmc-209kp2,5-acetylaminoanthanilic acid,5-acetamido-2-aminobenzoicacid,2-amino-5-acetaminobenzoic acid PubChem CID: 170890 IUPAC Name: 5-acetamido-2-aminobenzoic acid SMILES: CC(=O)NC1=CC(=C(C=C1)N)C(=O)O

PubChem CID 170890
CAS 50670-83-2
Molecular Weight (g/mol) 194.19
MDL Number MFCD00060120
SMILES CC(=O)NC1=CC(=C(C=C1)N)C(=O)O
Synonym 5-acetamidoanthranilic acid,2-amino-5-acetamidobenzoic acid,benzoic acid, 5-acetylamino-2-amino,5-acetylamino-2-aminobenzoic acid,5-acetamino-2-aminobenzoic acid,5-acetamidoanthranilicacid,acmc-209kp2,5-acetylaminoanthanilic acid,5-acetamido-2-aminobenzoicacid,2-amino-5-acetaminobenzoic acid
IUPAC Name 5-acetamido-2-aminobenzoic acid
InChI Key GSOHXJQXAKNJES-UHFFFAOYSA-N
Molecular Formula C9H10N2O3
7

4-Acetamido-2-methylbenzoic acid, 96%

CAS: 103204-69-9 Molecular Formula: C10H11NO3 Molecular Weight (g/mol): 193.202 MDL Number: MFCD02258874 InChI Key: AQPDTYYKDYMCTH-UHFFFAOYSA-N Synonym: 4-acetylamino-2-methylbenzoic acid,benzoic acid, 4-acetylamino-2-methyl,4-acetamido-2-methyl-benzoic acid,acmc-20amqf,4-acetamido-o-toluic acid,4'-acetamido-2-methylbenzoicacid,4-acetylamino-2-methyl-benzoic acid,o-toluic acid, 4-acetamido-6ci,n-acetyl-4-amino-2-methyl-benzoic acid PubChem CID: 2735224 IUPAC Name: 4-acetamido-2-methylbenzoic acid SMILES: CC1=C(C=CC(=C1)NC(=O)C)C(=O)O

PubChem CID 2735224
CAS 103204-69-9
Molecular Weight (g/mol) 193.202
MDL Number MFCD02258874
SMILES CC1=C(C=CC(=C1)NC(=O)C)C(=O)O
Synonym 4-acetylamino-2-methylbenzoic acid,benzoic acid, 4-acetylamino-2-methyl,4-acetamido-2-methyl-benzoic acid,acmc-20amqf,4-acetamido-o-toluic acid,4'-acetamido-2-methylbenzoicacid,4-acetylamino-2-methyl-benzoic acid,o-toluic acid, 4-acetamido-6ci,n-acetyl-4-amino-2-methyl-benzoic acid
IUPAC Name 4-acetamido-2-methylbenzoic acid
InChI Key AQPDTYYKDYMCTH-UHFFFAOYSA-N
Molecular Formula C10H11NO3
9

3-Acetamidobenzoic acid, 98%

CAS: 587-48-4 Molecular Formula: C9H9NO3 Molecular Weight (g/mol): 179.175 MDL Number: MFCD00013983 InChI Key: RGDPZMQZWZMONQ-UHFFFAOYSA-N Synonym: 3-acetylamino benzoic acid,benzoic acid, 3-acetylamino,3-acetylaminobenzoic acid,m-acetylaminobenzoic acid,benzoic acid, m-acetamido,n-acetyl-m-aminobenzoic acid,3-acetylamino-benzoic acid,3-acetylamino-benzoicaci,3-acetamidobenzoicacid,3'-carboxyacetanilide PubChem CID: 48847 IUPAC Name: 3-acetamidobenzoic acid SMILES: CC(=O)NC1=CC=CC(=C1)C(=O)O

PubChem CID 48847
CAS 587-48-4
Molecular Weight (g/mol) 179.175
MDL Number MFCD00013983
SMILES CC(=O)NC1=CC=CC(=C1)C(=O)O
Synonym 3-acetylamino benzoic acid,benzoic acid, 3-acetylamino,3-acetylaminobenzoic acid,m-acetylaminobenzoic acid,benzoic acid, m-acetamido,n-acetyl-m-aminobenzoic acid,3-acetylamino-benzoic acid,3-acetylamino-benzoicaci,3-acetamidobenzoicacid,3'-carboxyacetanilide
IUPAC Name 3-acetamidobenzoic acid
InChI Key RGDPZMQZWZMONQ-UHFFFAOYSA-N
Molecular Formula C9H9NO3
10

Ethyl 4-Acetamidobenzoate, TRC

CAS: 5338-44-3 Molecular Formula: C11 H13 N O3 Molecular Weight (g/mol): 207.23 Synonym: N-Acetylbenzocaine,Benzoic acid, 4-(acetylamino)-, ethyl ester,Benzoic acid, p-acetamido-, ethyl ester (6CI,8CI),4'-Carbethoxyacetanilide,Ethyl 4-acetamidobenzoate,Ethyl 4-acetylaminobenzoate,Ethyl N-acetyl-4-aminobenzoate,N-(4-(Ethoxycarbonyl)phenyl)acetamide,NSC 28987,NSC 3160 IUPAC Name: ethyl 4-acetamidobenzoate SMILES: CCOC(=O)c1ccc(NC(=O)C)cc1

CAS 5338-44-3
Molecular Weight (g/mol) 207.23
SMILES CCOC(=O)c1ccc(NC(=O)C)cc1
Synonym N-Acetylbenzocaine,Benzoic acid, 4-(acetylamino)-, ethyl ester,Benzoic acid, p-acetamido-, ethyl ester (6CI,8CI),4'-Carbethoxyacetanilide,Ethyl 4-acetamidobenzoate,Ethyl 4-acetylaminobenzoate,Ethyl N-acetyl-4-aminobenzoate,N-(4-(Ethoxycarbonyl)phenyl)acetamide,NSC 28987,NSC 3160
IUPAC Name ethyl 4-acetamidobenzoate
Molecular Formula C11 H13 N O3
12

Ioversol, TRC

CAS: 87771-40-2 Molecular Formula: C18 H24 I3 N3 O9 Molecular Weight (g/mol): 807.11 Synonym: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- (9CI),N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide,1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide,Ioversol,MP 328,Optiray,Optiray 320,P 530,P 530 (contrast agent) IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I

CAS 87771-40-2
Molecular Weight (g/mol) 807.11
SMILES OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
Synonym 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- (9CI),N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide,1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide,Ioversol,MP 328,Optiray,Optiray 320,P 530,P 530 (contrast agent)
IUPAC Name 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula C18 H24 I3 N3 O9
13

Iodixanol, TRC

CAS: 92339-11-2 Molecular Formula: C35 H44 I6 N6 O15 Molecular Weight (g/mol): 1550.18 Synonym: 5,5'-[(2-Hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide,2-5410-3A,Iodixanol,OptiPrep,Visipaque,Visipaque 270 IUPAC Name: 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I

CAS 92339-11-2
Molecular Weight (g/mol) 1550.18
SMILES CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I
Synonym 5,5'-[(2-Hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide,2-5410-3A,Iodixanol,OptiPrep,Visipaque,Visipaque 270
IUPAC Name 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula C35 H44 I6 N6 O15
14

Iopamidol, TRC

CAS: 60166-93-0 Molecular Formula: C17 H22 I3 N3 O8 Molecular Weight (g/mol): 777.09 Synonym: Iopamidol,N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide IUPAC Name: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I

CAS 60166-93-0
Molecular Weight (g/mol) 777.09
SMILES C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
Synonym Iopamidol,N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
IUPAC Name 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula C17 H22 I3 N3 O8
15

Iothalamic Acid, TRC

CAS: 2276-90-6 Molecular Formula: C11 H9 I3 N2 O4 Molecular Weight (g/mol): 613.91 Synonym: Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]-,Isophthalamic acid, 5-acetamido-2,4,6-triiodo-N-methyl- (7CI,8CI),3-(Acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acid,5-Acetamido-2,4,6-triiodo-N-methylisophthalamic acid,5-Acetylamino-2,4,6-triiodo-N-methyl-3-isophthalamic acid,Cysto Conray II,Iotalamic acid,Iothalamic acid,MI 216,Methalamic acid IUPAC Name: 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid SMILES: CNC(=O)c1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I

CAS 2276-90-6
Molecular Weight (g/mol) 613.91
SMILES CNC(=O)c1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I
Synonym Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]-,Isophthalamic acid, 5-acetamido-2,4,6-triiodo-N-methyl- (7CI,8CI),3-(Acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acid,5-Acetamido-2,4,6-triiodo-N-methylisophthalamic acid,5-Acetylamino-2,4,6-triiodo-N-methyl-3-isophthalamic acid,Cysto Conray II,Iotalamic acid,Iothalamic acid,MI 216,Methalamic acid
IUPAC Name 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
Molecular Formula C11 H9 I3 N2 O4