4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C26H35N3O — CID 118318579

IUPAC4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCOc1cccc2c1nc(Nc1ccc(C(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C26H35N3O/c1-17(2)19-10-12-20(13-11-19)27-25-28-24-22(8-7-9-23(24)30-6)29(25)21-14-18(3)15-26(4,5)16-21/h7-13,17-18,21H,14-16H2,1-6H3,(H,27,28)/t18-,21+/m0/s1
InChIKeyJXXJOFVQBAVSET-GHTZIAJQSA-N
MW405.59 g/mol
LogP7.30
Rot. Bonds5

About 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 118318579) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID118318579
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCOc1cccc2c1nc(Nc1ccc(C(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C26H35N3O/c1-17(2)19-10-12-20(13-11-19)27-25-28-24-22(8-7-9-23(24)30-6)29(25)21-14-18(3)15-26(4,5)16-21/h7-13,17-18,21H,14-16H2,1-6H3,(H,27,28)/t18-,21+/m0/s1
InChIKeyJXXJOFVQBAVSET-GHTZIAJQSA-N
XLogP7.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine with MolForge

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Related Compounds

4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318613
4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318198
5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
CID 123543516
2-(4-propan-2-ylanilino)-3-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carbonitrile
CID 123181636
6-ethoxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318372
6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318446
6-cyclobutyloxy-N-(4-propan-2-ylphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318274
6-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318369
4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318466
3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310765
3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310766
N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118310390

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 118318579) is 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is COc1cccc2c1nc(Nc1ccc(C(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is JXXJOFVQBAVSET-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H35N3O/c1-17(2)19-10-12-20(13-11-19)27-25-28-24-22(8-7-9-23(24)30-6)29(25)21-14-18(3)15-26(4,5)16-21/h7-13,17-18,21H,14-16H2,1-6H3,(H,27,28)/t18-,21+/m0/s1.
What are the key properties of 4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
4-methoxy-N-(4-propan-2-ylphenyl)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 405.59 g/mol, XLogP of 7.30, 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-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 118318579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).