3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C31H35N3O3 — CID 11571166

About 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11571166) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
• PubChem CID: 11571166
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
• SMILES: Cc1cccc(C)c1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
• InChI: InChI=1S/C31H35N3O3/c1-18-5-3-6-19(2)26(18)28-33-25(9-10-31-15-20-11-21(16-31)13-22(12-20)17-31)27(34-28)29(35)32-24-8-4-7-23(14-24)30(36)37/h3-8,14,20-22H,9-13,15-17H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: VGDIKGRBNLSMOK-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11571166) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is Cc1cccc(C)c1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.

What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The InChIKey is VGDIKGRBNLSMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-18-5-3-6-19(2)26(18)28-33-25(9-10-31-15-20-11-21(16-31)13-22(12-20)17-31)27(34-28)29(35)32-24-8-4-7-23(14-24)30(36)37/h3-8,14,20-22H,9-13,15-17H2,1-2H3,(H,32,35)(H,33,34)(H,36,37).

What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 497.64 g/mol, XLogP of 6.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11571166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).