1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile

C27H26ClN3 — CID 134144042

IUPAC1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile
SMILESCC(C)Cc1ccc(C(C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C27H26ClN3/c1-18(2)14-20-8-11-22(12-9-20)19(3)27-30-25-15-21(16-29)10-13-26(25)31(27)17-23-6-4-5-7-24(23)28/h4-13,15,18-19H,14,17H2,1-3H3
InChIKeyGRODTGGKTHWULW-UHFFFAOYSA-N
MW427.98 g/mol
LogP6.96
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile

1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile (PubChem CID 134144042) has the molecular formula C27H26ClN3 and a molecular weight of 427.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile
PubChem CID134144042
Molecular FormulaC27H26ClN3
Molecular Weight427.98 g/mol
Exact Mass427.18
IUPAC Name1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile
SMILESCC(C)Cc1ccc(C(C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C27H26ClN3/c1-18(2)14-20-8-11-22(12-9-20)19(3)27-30-25-15-21(16-29)10-13-26(25)31(27)17-23-6-4-5-7-24(23)28/h4-13,15,18-19H,14,17H2,1-3H3
InChIKeyGRODTGGKTHWULW-UHFFFAOYSA-N
XLogP6.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile 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

Clemizole Hydrochloride
CID 5309446
Clemizole
CID 2782
Chlormidazole
CID 71821
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
CID 11572962
1-(4-chlorobenzyl)-5,6-dimethyl-1H-benzimidazole
CID 683409
1-(4-Methylbenzyl)-2-(4-methylphenyl)-1h-benzimidazole
CID 15552557
4-(2-Chlorophenyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2998780
Chlormidazole hydrochloride
CID 11346885
Buterizine
CID 189902
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-1H-benzimidazol-2-amine
CID 134814243
1H-Benzimidazole, 2-(2-chlorophenyl)-1-[(2-chlorophenyl)methyl]-
CID 3596016
1-(4-chlorobenzyl)-2-(4-chlorophenyl)-1H-benzimidazole
CID 5194054

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile (CID 134144042) is 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile is CC(C)Cc1ccc(C(C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile?
The InChIKey is GRODTGGKTHWULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3/c1-18(2)14-20-8-11-22(12-9-20)19(3)27-30-25-15-21(16-29)10-13-26(25)31(27)17-23-6-4-5-7-24(23)28/h4-13,15,18-19H,14,17H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile?
1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile has a molecular weight of 427.98 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 134144042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).