1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole

C30H40ClN3 — CID 70852846

IUPAC1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2nc(CC3CCN(CCC4CCCCC4)CC3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C30H40ClN3/c1-22-18-28-29(19-23(22)2)34(21-26-8-10-27(31)11-9-26)30(32-28)20-25-13-16-33(17-14-25)15-12-24-6-4-3-5-7-24/h8-11,18-19,24-25H,3-7,12-17,20-21H2,1-2H3
InChIKeyDPTFPQSNMSWYKS-UHFFFAOYSA-N
MW478.12 g/mol
LogP7.58
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole

1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole (PubChem CID 70852846) has the molecular formula C30H40ClN3 and a molecular weight of 478.12 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole
PubChem CID70852846
Molecular FormulaC30H40ClN3
Molecular Weight478.12 g/mol
Exact Mass477.29
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2nc(CC3CCN(CCC4CCCCC4)CC3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C30H40ClN3/c1-22-18-28-29(19-23(22)2)34(21-26-8-10-27(31)11-9-26)30(32-28)20-25-13-16-33(17-14-25)15-12-24-6-4-3-5-7-24/h8-11,18-19,24-25H,3-7,12-17,20-21H2,1-2H3
InChIKeyDPTFPQSNMSWYKS-UHFFFAOYSA-N
XLogP7.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
CID 70936710
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172275
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(2-pyrrolidin-3-ylethyl)benzimidazole
CID 70852725
tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069176
4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol
CID 14013147
3-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
CID 94756198
1-[(4-chlorophenyl)methyl]-2-ethenyl-5,6-dimethylbenzimidazole
CID 90769380
1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-N-cyclopentylpiperidine-4-carboxamide
CID 50996120
[(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 160679136
1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
CID 14013151
4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 82150472
[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756732

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole (CID 70852846) is 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole is Cc1cc2nc(CC3CCN(CCC4CCCCC4)CC3)n(Cc3ccc(Cl)cc3)c2cc1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole?
The InChIKey is DPTFPQSNMSWYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3/c1-22-18-28-29(19-23(22)2)34(21-26-8-10-27(31)11-9-26)30(32-28)20-25-13-16-33(17-14-25)15-12-24-6-4-3-5-7-24/h8-11,18-19,24-25H,3-7,12-17,20-21H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole?
1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole has a molecular weight of 478.12 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 70852846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).