4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid

C15H17N3O3 — CID 65302307

IUPAC4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1ccc(-c2cnc[nH]2)cc1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-15(2,14(20)21)7-13(19)18-11-5-3-10(4-6-11)12-8-16-9-17-12/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyQQGAGSWFXPYXEC-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.52
Rot. Bonds5

About 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid

4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302307) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302307
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1ccc(-c2cnc[nH]2)cc1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-15(2,14(20)21)7-13(19)18-11-5-3-10(4-6-11)12-8-16-9-17-12/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyQQGAGSWFXPYXEC-UHFFFAOYSA-N
XLogP2.52
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1H-imidazol-5-yl)phenyl]-3,3-dimethylbutanamide
CID 110668596
2-amino-2-ethyl-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 79809348
4-chloro-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 55206350
2,2,2-trifluoro-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 62733559
2-(4-ethoxyphenyl)-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 110668432
N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide
CID 78997234
N-[4-(1H-imidazol-5-yl)phenyl]-3-methylbut-2-enamide
CID 47143697
2-amino-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 43709091
N-[4-(1H-imidazol-5-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 110668475
2-(3-chlorophenyl)-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 110668471
trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391482
(2R)-2-amino-N-[4-(1H-imidazol-5-yl)phenyl]-4-methylpentanamide
CID 104902852

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302307) is 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1ccc(-c2cnc[nH]2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is QQGAGSWFXPYXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2,14(20)21)7-13(19)18-11-5-3-10(4-6-11)12-8-16-9-17-12/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).