N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

C29H30N4O4 — CID 167525229

About N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (PubChem CID 167525229) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
• PubChem CID: 167525229
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
• SMILES: COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(C(=O)N(C)C)c3)n2O)cc1-c1c(C)cccc1C
• InChI: InChI=1S/C29H30N4O4/c1-17-9-7-10-18(2)25(17)23-16-20(13-14-24(23)37-6)27-30-19(3)26(33(27)36)28(34)31-22-12-8-11-21(15-22)29(35)32(4)5/h7-16,36H,1-6H3,(H,31,34)
• InChIKey: CWOHCHPGDJAHPD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The IUPAC name of N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (CID 167525229) is N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The canonical SMILES for N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(C(=O)N(C)C)c3)n2O)cc1-c1c(C)cccc1C.

What is the InChIKey of N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The InChIKey is CWOHCHPGDJAHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-17-9-7-10-18(2)25(17)23-16-20(13-14-24(23)37-6)27-30-19(3)26(33(27)36)28(34)31-22-12-8-11-21(15-22)29(35)32(4)5/h7-16,36H,1-6H3,(H,31,34).

What are the key properties of N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 167525229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).