4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide

C31H28ClN3O2 — CID 154995998

IUPAC4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
SMILESCCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)c1ccccc1
InChIInChI=1S/C31H28ClN3O2/c1-2-8-27(20-9-4-3-5-10-20)35-31(37)21-13-15-24(22(17-21)19-36)26-18-23(32)14-16-25(26)30-33-28-11-6-7-12-29(28)34-30/h3-7,9-18,27,36H,2,8,19H2,1H3,(H,33,34)(H,35,37)
InChIKeyIAGZOZHFCLAQOJ-UHFFFAOYSA-N
MW510.04 g/mol
LogP7.31
Rot. Bonds8

About 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide

4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide (PubChem CID 154995998) has the molecular formula C31H28ClN3O2 and a molecular weight of 510.04 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
PubChem CID154995998
Molecular FormulaC31H28ClN3O2
Molecular Weight510.04 g/mol
Exact Mass509.19
IUPAC Name4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
SMILESCCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)c1ccccc1
InChIInChI=1S/C31H28ClN3O2/c1-2-8-27(20-9-4-3-5-10-20)35-31(37)21-13-15-24(22(17-21)19-36)26-18-23(32)14-16-25(26)30-33-28-11-6-7-12-29(28)34-30/h3-7,9-18,27,36H,2,8,19H2,1H3,(H,33,34)(H,35,37)
InChIKeyIAGZOZHFCLAQOJ-UHFFFAOYSA-N
XLogP7.31
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.04
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide
CID 155003963
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
CID 154996076
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
(3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one
CID 157479286
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
CID 154996061
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
CID 160755876

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide (CID 154995998) is 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide is CCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)c1ccccc1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide?
The InChIKey is IAGZOZHFCLAQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O2/c1-2-8-27(20-9-4-3-5-10-20)35-31(37)21-13-15-24(22(17-21)19-36)26-18-23(32)14-16-25(26)30-33-28-11-6-7-12-29(28)34-30/h3-7,9-18,27,36H,2,8,19H2,1H3,(H,33,34)(H,35,37).
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide?
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide has a molecular weight of 510.04 g/mol, XLogP of 7.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide is sourced from PubChem (CID 154995998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).