4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid

C13H13N3O3 — CID 110471079

IUPAC4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C13H13N3O3/c17-11(4-5-12(18)19)16-10-3-1-2-9(8-10)13-14-6-7-15-13/h1-3,6-8H,4-5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMGDVERIJYSTWLK-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.88
Rot. Bonds5

About 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid

4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid (PubChem CID 110471079) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid
PubChem CID110471079
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C13H13N3O3/c17-11(4-5-12(18)19)16-10-3-1-2-9(8-10)13-14-6-7-15-13/h1-3,6-8H,4-5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMGDVERIJYSTWLK-UHFFFAOYSA-N
XLogP1.88
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-(1H-imidazol-2-yl)phenyl]acetamide
CID 110470050
N-[4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutyl]benzamide
CID 56826380
2-(cyclopropylmethylamino)-N-[3-(1H-imidazol-2-yl)phenyl]acetamide;dihydrochloride
CID 119871919
phenyl N-[3-(1H-imidazol-2-yl)phenyl]carbamate
CID 110726422
N-[3-(1H-imidazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 110726436
N-[3-(1H-imidazol-2-yl)phenyl]-2-(2-methoxyethylamino)acetamide
CID 119871944
N-[3-(1H-imidazol-2-yl)phenyl]pyridine-2-carboxamide
CID 110744210
1-[3-(1H-imidazol-2-yl)phenyl]-3-propylurea
CID 110748430
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(1H-imidazol-2-yl)phenyl]acetamide;dihydrochloride
CID 119871925
3-hydroxy-N-[3-(1H-imidazol-2-yl)phenyl]benzamide
CID 110472407
4-amino-N-[3-(1H-imidazol-2-yl)phenyl]benzamide
CID 110474517
cis-methyl (1R,2S)-2-[[3-(1H-imidazol-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 96504504

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid (CID 110471079) is 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid?
The InChIKey is MGDVERIJYSTWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-11(4-5-12(18)19)16-10-3-1-2-9(8-10)13-14-6-7-15-13/h1-3,6-8H,4-5H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid?
4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 110471079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).