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

C26H35N3O2 — CID 118318613

IUPAC4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCOc1cccc2c1nc(Nc1ccc(OC(C)C)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C26H35N3O2/c1-17(2)31-21-12-10-19(11-13-21)27-25-28-24-22(8-7-9-23(24)30-6)29(25)20-14-18(3)15-26(4,5)16-20/h7-13,17-18,20H,14-16H2,1-6H3,(H,27,28)/t18-,20+/m1/s1
InChIKeyNVXMUMFRTLEHFQ-QUCCMNQESA-N
MW421.59 g/mol
LogP6.96
Rot. Bonds6

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

4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 118318613) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID118318613
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCOc1cccc2c1nc(Nc1ccc(OC(C)C)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C26H35N3O2/c1-17(2)31-21-12-10-19(11-13-21)27-25-28-24-22(8-7-9-23(24)30-6)29(25)20-14-18(3)15-26(4,5)16-20/h7-13,17-18,20H,14-16H2,1-6H3,(H,27,28)/t18-,20+/m1/s1
InChIKeyNVXMUMFRTLEHFQ-QUCCMNQESA-N
XLogP6.96
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 118318613) is 4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is COc1cccc2c1nc(Nc1ccc(OC(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-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is NVXMUMFRTLEHFQ-QUCCMNQESA-N. The full InChI is InChI=1S/C26H35N3O2/c1-17(2)31-21-12-10-19(11-13-21)27-25-28-24-22(8-7-9-23(24)30-6)29(25)20-14-18(3)15-26(4,5)16-20/h7-13,17-18,20H,14-16H2,1-6H3,(H,27,28)/t18-,20+/m1/s1.
What are the key properties of 4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 421.59 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 118318613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).