1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole

C30H34ClN3 — CID 70936710

IUPAC1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
SMILESCc1ccc(CN2CCC(Cc3nc4cc(C)c(C)cc4n3Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C30H34ClN3/c1-21-4-6-25(7-5-21)19-33-14-12-24(13-15-33)18-30-32-28-16-22(2)23(3)17-29(28)34(30)20-26-8-10-27(31)11-9-26/h4-11,16-17,24H,12-15,18-20H2,1-3H3
InChIKeySKYRPSVOMQOPHZ-UHFFFAOYSA-N
MW472.08 g/mol
LogP7.12
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole

1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole (PubChem CID 70936710) has the molecular formula C30H34ClN3 and a molecular weight of 472.08 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
PubChem CID70936710
Molecular FormulaC30H34ClN3
Molecular Weight472.08 g/mol
Exact Mass471.24
IUPAC Name1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
SMILESCc1ccc(CN2CCC(Cc3nc4cc(C)c(C)cc4n3Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C30H34ClN3/c1-21-4-6-25(7-5-21)19-33-14-12-24(13-15-33)18-30-32-28-16-22(2)23(3)17-29(28)34(30)20-26-8-10-27(31)11-9-26/h4-11,16-17,24H,12-15,18-20H2,1-3H3
InChIKeySKYRPSVOMQOPHZ-UHFFFAOYSA-N
XLogP7.12
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.08
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole (CID 70936710) is 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole is Cc1ccc(CN2CCC(Cc3nc4cc(C)c(C)cc4n3Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole?
The InChIKey is SKYRPSVOMQOPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3/c1-21-4-6-25(7-5-21)19-33-14-12-24(13-15-33)18-30-32-28-16-22(2)23(3)17-29(28)34(30)20-26-8-10-27(31)11-9-26/h4-11,16-17,24H,12-15,18-20H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole?
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole has a molecular weight of 472.08 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole is sourced from PubChem (CID 70936710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).