2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid

C18H15N3O3 — CID 56762074

IUPAC2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H15N3O3/c22-17(11-13-3-1-2-4-16(13)18(23)24)20-14-5-7-15(8-6-14)21-10-9-19-12-21/h1-10,12H,11H2,(H,20,22)(H,23,24)
InChIKeyKIBOPLCKMIVETP-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.75
Rot. Bonds5

About 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid

2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid (PubChem CID 56762074) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid
PubChem CID56762074
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H15N3O3/c22-17(11-13-3-1-2-4-16(13)18(23)24)20-14-5-7-15(8-6-14)21-10-9-19-12-21/h1-10,12H,11H2,(H,20,22)(H,23,24)
InChIKeyKIBOPLCKMIVETP-UHFFFAOYSA-N
XLogP2.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-imidazol-1-ylphenyl)-2-(2-methoxyphenyl)acetamide
CID 31409632
2-(4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)acetamide
CID 78845003
N-(4-imidazol-1-ylphenyl)-2-(4-methylphenyl)acetamide
CID 37194021
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid
CID 56761664
2-bromo-N-(4-imidazol-1-ylphenyl)benzamide
CID 37239314
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
N-(4-imidazol-1-ylphenyl)-3-pyrazol-1-ylpropanamide
CID 87039583
2-(2,5-dimethoxyphenyl)-N-(4-imidazol-1-ylphenyl)acetamide
CID 78845002
3-(1H-benzimidazol-2-yl)-N-(4-imidazol-1-ylphenyl)propanamide
CID 31409989
N-(4-imidazol-1-ylphenyl)-4-(5-phenyl-1,2-oxazol-4-yl)butanamide
CID 22221318
2-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 50847572

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid (CID 56762074) is 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid?
The InChIKey is KIBOPLCKMIVETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-17(11-13-3-1-2-4-16(13)18(23)24)20-14-5-7-15(8-6-14)21-10-9-19-12-21/h1-10,12H,11H2,(H,20,22)(H,23,24).
What are the key properties of 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid?
2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 56762074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).