2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid

C30H31N3O4 — CID 23515886

IUPAC2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESCCCCOc1ccc(NC(=O)c2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)c2)cc1
InChIInChI=1S/C30H31N3O4/c1-2-3-17-37-25-14-12-23(13-15-25)31-29(34)21-8-6-7-20(18-21)28-32-26-19-22(30(35)36)11-16-27(26)33(28)24-9-4-5-10-24/h6-8,11-16,18-19,24H,2-5,9-10,17H2,1H3,(H,31,34)(H,35,36)
InChIKeyFVFFDVJUPHSOOY-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.95
Rot. Bonds9

About 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid

2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (PubChem CID 23515886) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
PubChem CID23515886
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESCCCCOc1ccc(NC(=O)c2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)c2)cc1
InChIInChI=1S/C30H31N3O4/c1-2-3-17-37-25-14-12-23(13-15-25)31-29(34)21-8-6-7-20(18-21)28-32-26-19-22(30(35)36)11-16-27(26)33(28)24-9-4-5-10-24/h6-8,11-16,18-19,24H,2-5,9-10,17H2,1H3,(H,31,34)(H,35,36)
InChIKeyFVFFDVJUPHSOOY-UHFFFAOYSA-N
XLogP6.95
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515501
2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515533
1-cyclohexyl-2-[3-(1,2-dihydropyridin-3-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 142073820
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515901
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388
2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515900
1-cyclopentyl-2-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515648
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
1-cyclopentyl-2-[3-(3-hydroxypropyl)phenyl]benzimidazole-5-carboxylic acid
CID 71216208

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (CID 23515886) is 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is CCCCOc1ccc(NC(=O)c2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)c2)cc1.
What is the InChIKey of 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The InChIKey is FVFFDVJUPHSOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-2-3-17-37-25-14-12-23(13-15-25)31-29(34)21-8-6-7-20(18-21)28-32-26-19-22(30(35)36)11-16-27(26)33(28)24-9-4-5-10-24/h6-8,11-16,18-19,24H,2-5,9-10,17H2,1H3,(H,31,34)(H,35,36).
What are the key properties of 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).