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

C83H61N13O8 — CID 157228031

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
SMILESCOc1ccc(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/C21H14N4O.C21H15N3O3.C21H17N3O2.C20H15N3O2/c22-13-15-8-10-17(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/h1-12,14H,(H,24,26);1-13H,(H,23,25)(H,26,27);2-14H,1H3,(H,23,25);1-13,24H,(H,22,25)
InChIKeyATTTUCNZHQUHQS-UHFFFAOYSA-N
MW1368.48 g/mol
LogP16.40
Rot. Bonds14

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

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 (PubChem CID 157228031) has the molecular formula C83H61N13O8 and a molecular weight of 1368.48 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.

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
PubChem CID157228031
Molecular FormulaC83H61N13O8
Molecular Weight1368.48 g/mol
Exact Mass1367.48
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
SMILESCOc1ccc(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/C21H14N4O.C21H15N3O3.C21H17N3O2.C20H15N3O2/c22-13-15-8-10-17(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/h1-12,14H,(H,24,26);1-13H,(H,23,25)(H,26,27);2-14H,1H3,(H,23,25);1-13,24H,(H,22,25)
InChIKeyATTTUCNZHQUHQS-UHFFFAOYSA-N
XLogP16.40
TPSA278.23 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001368.48
LogP ≤ 516.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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?
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 (CID 157228031) 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.
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?
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 is 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?
The InChIKey is ATTTUCNZHQUHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O.C21H15N3O3.C21H17N3O2.C20H15N3O2/c22-13-15-8-10-17(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/h1-12,14H,(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?
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 has a molecular weight of 1368.48 g/mol, XLogP of 16.40, 14 rotatable bonds, 6 hydrogen bond donors, and 16 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 is sourced from PubChem (CID 157228031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).