3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C29H31N3O3 — CID 11583614

IUPAC3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C29H31N3O3/c1-17-5-2-3-8-23(17)26-31-24(16-29-13-18-9-19(14-29)11-20(10-18)15-29)25(32-26)27(33)30-22-7-4-6-21(12-22)28(34)35/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyRXFQZLXGIXTYMP-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.09
Rot. Bonds6

About 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11583614) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11583614
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C29H31N3O3/c1-17-5-2-3-8-23(17)26-31-24(16-29-13-18-9-19(14-29)11-20(10-18)15-29)25(32-26)27(33)30-22-7-4-6-21(12-22)28(34)35/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyRXFQZLXGIXTYMP-UHFFFAOYSA-N
XLogP6.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11571166
ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11620466
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
CID 18405495
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405403
benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11599488
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11613179
3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11505466
(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate
CID 87950914
3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 174445101
3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405536
2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
CID 18405514
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405503

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11583614) is 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is RXFQZLXGIXTYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-17-5-2-3-8-23(17)26-31-24(16-29-13-18-9-19(14-29)11-20(10-18)15-29)25(32-26)27(33)30-22-7-4-6-21(12-22)28(34)35/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 469.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11583614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).