1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide

C23H27N3O — CID 121080156

IUPAC1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide
SMILESCC1CC(NC(=O)c2ccc3c(c2)ncn3-c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C23H27N3O/c1-16-11-18(14-23(2,3)13-16)25-22(27)17-9-10-21-20(12-17)24-15-26(21)19-7-5-4-6-8-19/h4-10,12,15-16,18H,11,13-14H2,1-3H3,(H,25,27)
InChIKeyTTYUXXOAQXHMIL-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.97
Rot. Bonds3

About 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide

1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide (PubChem CID 121080156) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide
PubChem CID121080156
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide
SMILESCC1CC(NC(=O)c2ccc3c(c2)ncn3-c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C23H27N3O/c1-16-11-18(14-23(2,3)13-16)25-22(27)17-9-10-21-20(12-17)24-15-26(21)19-7-5-4-6-8-19/h4-10,12,15-16,18H,11,13-14H2,1-3H3,(H,25,27)
InChIKeyTTYUXXOAQXHMIL-UHFFFAOYSA-N
XLogP4.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide (CID 121080156) is 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide is CC1CC(NC(=O)c2ccc3c(c2)ncn3-c2ccccc2)CC(C)(C)C1.
What is the InChIKey of 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide?
The InChIKey is TTYUXXOAQXHMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16-11-18(14-23(2,3)13-16)25-22(27)17-9-10-21-20(12-17)24-15-26(21)19-7-5-4-6-8-19/h4-10,12,15-16,18H,11,13-14H2,1-3H3,(H,25,27).
What are the key properties of 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide?
1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 121080156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).