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

C31H35N3O3 — CID 11679213

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIInChI=1S/C31H35N3O3/c1-18-6-7-25(19(2)10-18)28-33-26(8-9-31-15-20-11-21(16-31)13-22(12-20)17-31)27(34-28)29(35)32-24-5-3-4-23(14-24)30(36)37/h3-7,10,14,20-22H,8-9,11-13,15-17H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyCQBPOKFLLSPKGU-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.79
Rot. Bonds7

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

3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11679213) 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-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11679213
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIInChI=1S/C31H35N3O3/c1-18-6-7-25(19(2)10-18)28-33-26(8-9-31-15-20-11-21(16-31)13-22(12-20)17-31)27(34-28)29(35)32-24-5-3-4-23(14-24)30(36)37/h3-7,10,14,20-22H,8-9,11-13,15-17H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyCQBPOKFLLSPKGU-UHFFFAOYSA-N
XLogP6.79
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11679213) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is Cc1ccc(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is CQBPOKFLLSPKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-18-6-7-25(19(2)10-18)28-33-26(8-9-31-15-20-11-21(16-31)13-22(12-20)17-31)27(34-28)29(35)32-24-5-3-4-23(14-24)30(36)37/h3-7,10,14,20-22H,8-9,11-13,15-17H2,1-2H3,(H,32,35)(H,33,34)(H,36,37).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-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-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11679213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).