4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile

C21H29N3 — CID 82150472

IUPAC4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
SMILESCc1cc2nc(CCC3CCCCC3)n(CCCC#N)c2cc1C
InChIInChI=1S/C21H29N3/c1-16-14-19-20(15-17(16)2)24(13-7-6-12-22)21(23-19)11-10-18-8-4-3-5-9-18/h14-15,18H,3-11,13H2,1-2H3
InChIKeyGMMLDTUEJLAVRJ-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.47
Rot. Bonds6

About 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile

4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile (PubChem CID 82150472) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
PubChem CID82150472
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
SMILESCc1cc2nc(CCC3CCCCC3)n(CCCC#N)c2cc1C
InChIInChI=1S/C21H29N3/c1-16-14-19-20(15-17(16)2)24(13-7-6-12-22)21(23-19)11-10-18-8-4-3-5-9-18/h14-15,18H,3-11,13H2,1-2H3
InChIKeyGMMLDTUEJLAVRJ-UHFFFAOYSA-N
XLogP5.47
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
CID 94756198
4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile
CID 82150457
4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
CID 82150464
4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 82150475
4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile
CID 94757417
4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 94757379
4-[2-(2-cyclohexylethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]butan-1-amine
CID 93209739
4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile
CID 82150474
3-(5,6-dimethyl-2-propylbenzimidazol-1-yl)propan-1-amine
CID 82145072
3-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82145106
2-(2-cyclopentylethyl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040168
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile (CID 82150472) is 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile is Cc1cc2nc(CCC3CCCCC3)n(CCCC#N)c2cc1C.
What is the InChIKey of 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The InChIKey is GMMLDTUEJLAVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-16-14-19-20(15-17(16)2)24(13-7-6-12-22)21(23-19)11-10-18-8-4-3-5-9-18/h14-15,18H,3-11,13H2,1-2H3.
What are the key properties of 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile has a molecular weight of 323.48 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 82150472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).