1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide

C26H24N4O3 — CID 155817107

IUPAC1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2C1CCCCC1
InChIInChI=1S/C26H24N4O3/c31-26(27-20-7-3-1-4-8-20)19-13-16-24-23(17-19)28-25(29(24)21-9-5-2-6-10-21)18-11-14-22(15-12-18)30(32)33/h1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H,27,31)
InChIKeyBSGLGCDKDRXGGG-UHFFFAOYSA-N
MW440.50 g/mol
LogP6.37
Rot. Bonds5

About 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide

1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide (PubChem CID 155817107) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide
PubChem CID155817107
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2C1CCCCC1
InChIInChI=1S/C26H24N4O3/c31-26(27-20-7-3-1-4-8-20)19-13-16-24-23(17-19)28-25(29(24)21-9-5-2-6-10-21)18-11-14-22(15-12-18)30(32)33/h1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H,27,31)
InChIKeyBSGLGCDKDRXGGG-UHFFFAOYSA-N
XLogP6.37
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
1-cyclopropyl-5-nitro-2-phenylbenzimidazole
CID 46942056
1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515501
1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane
CID 142073991
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516004
1-cyclohexyl-2-[4-(1H-indazol-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515540
1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515751
methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoate
CID 69314430
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276128
1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515634
2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515886

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide (CID 155817107) is 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide is O=C(Nc1ccccc1)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide?
The InChIKey is BSGLGCDKDRXGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-26(27-20-7-3-1-4-8-20)19-13-16-24-23(17-19)28-25(29(24)21-9-5-2-6-10-21)18-11-14-22(15-12-18)30(32)33/h1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H,27,31).
What are the key properties of 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide?
1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155817107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).