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

C29H31N3O3 — CID 11612498

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H31N3O3/c33-27(30-23-8-4-7-22(14-23)28(34)35)25-24(31-26(32-25)21-5-2-1-3-6-21)9-10-29-15-18-11-19(16-29)13-20(12-18)17-29/h1-8,14,18-20H,9-13,15-17H2,(H,30,33)(H,31,32)(H,34,35)
InChIKeyYNIDWYLBKQOAHI-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.18
Rot. Bonds7

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

3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11612498) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11612498
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H31N3O3/c33-27(30-23-8-4-7-22(14-23)28(34)35)25-24(31-26(32-25)21-5-2-1-3-6-21)9-10-29-15-18-11-19(16-29)13-20(12-18)17-29/h1-8,14,18-20H,9-13,15-17H2,(H,30,33)(H,31,32)(H,34,35)
InChIKeyYNIDWYLBKQOAHI-UHFFFAOYSA-N
XLogP6.18
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-{[5-(adamantan-1-yloxymethyl)-2-cyclohexyl-1H-imidazole-4-carbonyl]-amino}-benzoic acid
CID 9832467
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11498528
5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 11555184
3-[[5-(cycloheptylmethyl)-2-naphthalen-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 9869202
3-[[5-(2-cyclohexylethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11495719
5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 11497371
5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid
CID 11505870
5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 11511706
3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11513177
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopentyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11518283
3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11539356
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11540160

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11612498) is 3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is YNIDWYLBKQOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-27(30-23-8-4-7-22(14-23)28(34)35)25-24(31-26(32-25)21-5-2-1-3-6-21)9-10-29-15-18-11-19(16-29)13-20(12-18)17-29/h1-8,14,18-20H,9-13,15-17H2,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 469.59 g/mol, XLogP of 6.18, 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-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11612498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).