N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

C27H37N3O4 — CID 58993724

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58993724) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
• PubChem CID: 58993724
• Molecular Formula: C27H37N3O4
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.28
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
• SMILES: COC1(OC)CCC(O)(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
• InChI: InChI=1S/C27H37N3O4/c1-18-17-28-23(29-18)24(31)30-22-7-6-20(16-21(22)19-8-10-25(2,3)11-9-19)26(32)12-14-27(33-4,34-5)15-13-26/h6-8,16-17,32H,9-15H2,1-5H3,(H,28,29)(H,30,31)
• InChIKey: MCEPIFIUZPZRSS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58993724) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is COC1(OC)CCC(O)(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The InChIKey is MCEPIFIUZPZRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-18-17-28-23(29-18)24(31)30-22-7-6-20(16-21(22)19-8-10-25(2,3)11-9-19)26(32)12-14-27(33-4,34-5)15-13-26/h6-8,16-17,32H,9-15H2,1-5H3,(H,28,29)(H,30,31).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).