4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate

C105H78N16O11 — CID 158503253

IUPAC4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.COc1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.N#Cc1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.O=C(Nc1ccc(O)cc1)c1cccc(-n2cnc3ccccc32)c1.O=C(O)c1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1
InChIInChI=1S/C22H17N3O3.C21H14N4O.C21H15N3O3.C21H17N3O2.C20H15N3O2/c1-28-22(27)15-9-11-17(12-10-15)24-21(26)16-5-4-6-18(13-16)25-14-23-19-7-2-3-8-20(19)25;22-13-15-8-10-17(11-9-15)24-21(26)16-4-3-5-18(12-16)25-14-23-19-6-1-2-7-20(19)25;25-20(23-16-10-8-14(9-11-16)21(26)27)15-4-3-5-17(12-15)24-13-22-18-6-1-2-7-19(18)24;1-26-18-11-9-16(10-12-18)23-21(25)15-5-4-6-17(13-15)24-14-22-19-7-2-3-8-20(19)24;24-17-10-8-15(9-11-17)22-20(25)14-4-3-5-16(12-14)23-13-21-18-6-1-2-7-19(18)23/h2-14H,1H3,(H,24,26);1-12,14H,(H,24,26);1-13H,(H,23,25)(H,26,27);2-14H,1H3,(H,23,25);1-13,24H,(H,22,25)
InChIKeyHKDTZIHFMCAVBH-UHFFFAOYSA-N
MW1739.88 g/mol
LogP20.46
Rot. Bonds18

About 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate

4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate (PubChem CID 158503253) has the molecular formula C105H78N16O11 and a molecular weight of 1739.88 g/mol. Its IUPAC name is 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate
PubChem CID158503253
Molecular FormulaC105H78N16O11
Molecular Weight1739.88 g/mol
Exact Mass1738.60
IUPAC Name4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.COc1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.N#Cc1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.O=C(Nc1ccc(O)cc1)c1cccc(-n2cnc3ccccc32)c1.O=C(O)c1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1
InChIInChI=1S/C22H17N3O3.C21H14N4O.C21H15N3O3.C21H17N3O2.C20H15N3O2/c1-28-22(27)15-9-11-17(12-10-15)24-21(26)16-5-4-6-18(13-16)25-14-23-19-7-2-3-8-20(19)25;22-13-15-8-10-17(11-9-15)24-21(26)16-4-3-5-18(12-16)25-14-23-19-6-1-2-7-20(19)25;25-20(23-16-10-8-14(9-11-16)21(26)27)15-4-3-5-17(12-15)24-13-22-18-6-1-2-7-19(18)24;1-26-18-11-9-16(10-12-18)23-21(25)15-5-4-6-17(13-15)24-14-22-19-7-2-3-8-20(19)24;24-17-10-8-15(9-11-17)22-20(25)14-4-3-5-16(12-14)23-13-21-18-6-1-2-7-19(18)23/h2-14H,1H3,(H,24,26);1-12,14H,(H,24,26);1-13H,(H,23,25)(H,26,27);2-14H,1H3,(H,23,25);1-13,24H,(H,22,25)
InChIKeyHKDTZIHFMCAVBH-UHFFFAOYSA-N
XLogP20.46
TPSA351.45 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001739.88
LogP ≤ 520.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate with MolForge

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Related Compounds

1-[[2-[3-(N-[5-carboxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-4-methoxyanilino)-1,1-difluoropropyl]phenyl]methyl]-2-(3-fluoro-4-methoxyanilino)benzimidazole-5-carboxylic acid
CID 145530210
ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline
CID 157144157
2-[3-Hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid;2-[2-(2-hydroxyphenyl)-3-pentylbenzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid;methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-phenylpropyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(3-methoxypropyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 157623714
1-(3,4-Difluorophenyl)-6-(trifluoromethyl)benzimidazol-2-amine;ethyl 2-(2-amino-3-cyclobutyl-4-fluorobenzimidazol-5-yl)acetate;ethyl 2-[2-amino-4-fluoro-3-(4-fluorophenyl)benzimidazol-5-yl]acetate;1-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-amine;1-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-amine
CID 158573300
1-(3,4-Difluorophenyl)-6-(trifluoromethyl)benzimidazol-2-amine;ethyl 2-(2-amino-3-cyclobutylbenzimidazol-5-yl)acetate;ethyl 2-[2-amino-4-fluoro-3-(4-fluorophenyl)benzimidazol-5-yl]acetate;1-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-amine;1-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-amine
CID 158787005
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 158896382
2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 159154050
2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 159154051
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-[3-butyl-2-(2-hydroxyphenyl)benzimidazol-4-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-phenylethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-[(4-methylphenyl)methyl]-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]benzimidazole-5-carboxylate
CID 162163200
N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 164954913
Ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-benzimidazole-5-carboxylate
CID 139082940
[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid
CID 91057074

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate?
The IUPAC name of 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate (CID 158503253) is 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate.
What is the SMILES notation for 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate?
The canonical SMILES for 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.COc1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.N#Cc1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.O=C(Nc1ccc(O)cc1)c1cccc(-n2cnc3ccccc32)c1.O=C(O)c1ccc(NC(=O)c2cccc(-n3cnc4ccccc43)c2)cc1.
What is the InChIKey of 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate?
The InChIKey is HKDTZIHFMCAVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3.C21H14N4O.C21H15N3O3.C21H17N3O2.C20H15N3O2/c1-28-22(27)15-9-11-17(12-10-15)24-21(26)16-5-4-6-18(13-16)25-14-23-19-7-2-3-8-20(19)25;22-13-15-8-10-17(11-9-15)24-21(26)16-4-3-5-18(12-16)25-14-23-19-6-1-2-7-20(19)25;25-20(23-16-10-8-14(9-11-16)21(26)27)15-4-3-5-17(12-15)24-13-22-18-6-1-2-7-19(18)24;1-26-18-11-9-16(10-12-18)23-21(25)15-5-4-6-17(13-15)24-14-22-19-7-2-3-8-20(19)24;24-17-10-8-15(9-11-17)22-20(25)14-4-3-5-16(12-14)23-13-21-18-6-1-2-7-19(18)23/h2-14H,1H3,(H,24,26);1-12,14H,(H,24,26);1-13H,(H,23,25)(H,26,27);2-14H,1H3,(H,23,25);1-13,24H,(H,22,25).
What are the key properties of 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate?
4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate has a molecular weight of 1739.88 g/mol, XLogP of 20.46, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoic acid;3-(benzimidazol-1-yl)-N-(4-cyanophenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-hydroxyphenyl)benzamide;3-(benzimidazol-1-yl)-N-(4-methoxyphenyl)benzamide;methyl 4-[[3-(benzimidazol-1-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 158503253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).