2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C31H35N3O2 — CID 15661956

IUPAC2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N3CCCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H35N3O2/c1-2-3-12-30-32-28-18-17-25(33-19-8-4-5-9-20-33)21-29(28)34(30)22-23-13-15-24(16-14-23)26-10-6-7-11-27(26)31(35)36/h6-7,10-11,13-18,21H,2-5,8-9,12,19-20,22H2,1H3,(H,35,36)
InChIKeyOCVQACSCBBSLPC-UHFFFAOYSA-N
MW481.64 g/mol
LogP7.17
Rot. Bonds8

About 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15661956) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15661956
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N3CCCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H35N3O2/c1-2-3-12-30-32-28-18-17-25(33-19-8-4-5-9-20-33)21-29(28)34(30)22-23-13-15-24(16-14-23)26-10-6-7-11-27(26)31(35)36/h6-7,10-11,13-18,21H,2-5,8-9,12,19-20,22H2,1H3,(H,35,36)
InChIKeyOCVQACSCBBSLPC-UHFFFAOYSA-N
XLogP7.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017932
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
(2S,3R)-3-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54417684
2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102898
2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102846
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 15661956) is 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(N3CCCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is OCVQACSCBBSLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-2-3-12-30-32-28-18-17-25(33-19-8-4-5-9-20-33)21-29(28)34(30)22-23-13-15-24(16-14-23)26-10-6-7-11-27(26)31(35)36/h6-7,10-11,13-18,21H,2-5,8-9,12,19-20,22H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 481.64 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15661956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).