4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine

C27H37N3O — CID 118311222

IUPAC4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine
SMILESCOc1cccc2c1nc(Nc1ccc(C(C)C)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C27H37N3O/c1-18(2)19-11-13-20(14-12-19)28-25-29-24-22(9-8-10-23(24)31-7)30(25)21-15-26(3,4)17-27(5,6)16-21/h8-14,18,21H,15-17H2,1-7H3,(H,28,29)
InChIKeyWYBJUEFMJHFATN-UHFFFAOYSA-N
MW419.61 g/mol
LogP7.69
Rot. Bonds5

About 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine

4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine (PubChem CID 118311222) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine.

Molecular Properties

Compound Name4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine
PubChem CID118311222
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine
SMILESCOc1cccc2c1nc(Nc1ccc(C(C)C)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C27H37N3O/c1-18(2)19-11-13-20(14-12-19)28-25-29-24-22(9-8-10-23(24)31-7)30(25)21-15-26(3,4)17-27(5,6)16-21/h8-14,18,21H,15-17H2,1-7H3,(H,28,29)
InChIKeyWYBJUEFMJHFATN-UHFFFAOYSA-N
XLogP7.69
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine?
The IUPAC name of 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine (CID 118311222) is 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine.
What is the SMILES notation for 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine?
The canonical SMILES for 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine is COc1cccc2c1nc(Nc1ccc(C(C)C)cc1)n2C1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine?
The InChIKey is WYBJUEFMJHFATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-18(2)19-11-13-20(14-12-19)28-25-29-24-22(9-8-10-23(24)31-7)30(25)21-15-26(3,4)17-27(5,6)16-21/h8-14,18,21H,15-17H2,1-7H3,(H,28,29).
What are the key properties of 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine?
4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine has a molecular weight of 419.61 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-propan-2-ylphenyl)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-2-amine is sourced from PubChem (CID 118311222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).