1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide

C17H23N3O — CID 140796819

IUPAC1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
SMILESC[C@@H]1C[C@H](n2cnc3cc(C(N)=O)ccc32)CC(C)(C)C1
InChIInChI=1S/C17H23N3O/c1-11-6-13(9-17(2,3)8-11)20-10-19-14-7-12(16(18)21)4-5-15(14)20/h4-5,7,10-11,13H,6,8-9H2,1-3H3,(H2,18,21)/t11-,13+/m1/s1
InChIKeyZYJWRGYRVLNATL-YPMHNXCESA-N
MW285.39 g/mol
LogP3.52
Rot. Bonds2

About 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide

1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (PubChem CID 140796819) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
PubChem CID140796819
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
SMILESC[C@@H]1C[C@H](n2cnc3cc(C(N)=O)ccc32)CC(C)(C)C1
InChIInChI=1S/C17H23N3O/c1-11-6-13(9-17(2,3)8-11)20-10-19-14-7-12(16(18)21)4-5-15(14)20/h4-5,7,10-11,13H,6,8-9H2,1-3H3,(H2,18,21)/t11-,13+/m1/s1
InChIKeyZYJWRGYRVLNATL-YPMHNXCESA-N
XLogP3.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(3,3,5-trimethylcyclohexyl)oxybenzamide
CID 63356624
1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide
CID 121080156
3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82791330
cyclopropyl-(1-cyclopropylbenzimidazol-5-yl)methanone
CID 82494686
1-(2,4-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 63998776
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride
CID 140604358
2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 135238591
2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 123567017
2-(4-ethylanilino)-N,N-dimethyl-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 118318513
2-(4-ethylanilino)-N,N-dimethyl-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 118318455
1-cyclohexyl-N-[(4-ethylphenyl)methyl]benzimidazole-5-carboxamide
CID 4583884
3-methylbenzimidazole-5-carboxamide
CID 21105052

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (CID 140796819) is 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is C[C@@H]1C[C@H](n2cnc3cc(C(N)=O)ccc32)CC(C)(C)C1.
What is the InChIKey of 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is ZYJWRGYRVLNATL-YPMHNXCESA-N. The full InChI is InChI=1S/C17H23N3O/c1-11-6-13(9-17(2,3)8-11)20-10-19-14-7-12(16(18)21)4-5-15(14)20/h4-5,7,10-11,13H,6,8-9H2,1-3H3,(H2,18,21)/t11-,13+/m1/s1.
What are the key properties of 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 140796819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).