3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide

C27H33N3O3 — CID 92770866

About 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide

3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide (PubChem CID 92770866) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
• PubChem CID: 92770866
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide
• SMILES: COc1ccc(-c2cccc(-n3cncc3C(=O)N[C@H]3C[C@H](C)CC(C)(C)C3)c2)cc1OC
• InChI: InChI=1S/C27H33N3O3/c1-18-11-21(15-27(2,3)14-18)29-26(31)23-16-28-17-30(23)22-8-6-7-19(12-22)20-9-10-24(32-4)25(13-20)33-5/h6-10,12-13,16-18,21H,11,14-15H2,1-5H3,(H,29,31)/t18-,21-/m0/s1
• InChIKey: XMCGOZDQKCKZKW-RXVVDRJESA-N
• XLogP: 5.50
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?

The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide (CID 92770866) is 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide.

What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?

The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide is COc1ccc(-c2cccc(-n3cncc3C(=O)N[C@H]3C[C@H](C)CC(C)(C)C3)c2)cc1OC.

What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?

The InChIKey is XMCGOZDQKCKZKW-RXVVDRJESA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18-11-21(15-27(2,3)14-18)29-26(31)23-16-28-17-30(23)22-8-6-7-19(12-22)20-9-10-24(32-4)25(13-20)33-5/h6-10,12-13,16-18,21H,11,14-15H2,1-5H3,(H,29,31)/t18-,21-/m0/s1.

What are the key properties of 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide?

3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]imidazole-4-carboxamide is sourced from PubChem (CID 92770866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).