4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid

C15H21NO3 — CID 146081775

IUPAC4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid
SMILESCCc1ccc(CC)c(NC(=O)C(C)CC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-4-11-6-7-12(5-2)13(9-11)16-15(19)10(3)8-14(17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyWPGXPZCARKGBAC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.86
Rot. Bonds6

About 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid

4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid (PubChem CID 146081775) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid
PubChem CID146081775
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid
SMILESCCc1ccc(CC)c(NC(=O)C(C)CC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-4-11-6-7-12(5-2)13(9-11)16-15(19)10(3)8-14(17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyWPGXPZCARKGBAC-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-(2,5-diethylphenyl)butanamide
CID 119817500
(2R)-3-[(2,5-diethylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 96569823
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
N-(5-acetamido-2-ethylphenyl)-2-methylpropanamide
CID 110459878
3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid
CID 82322343
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid
CID 122037925
(3R)-N-(2,5-diethylphenyl)pyrrolidine-3-carboxamide
CID 124685796
3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid
CID 115164456
N-(2-bromo-4-ethylphenyl)-2-(4-phenylphenoxy)propanamide
CID 53268008
[4-ethyl-3-(hydroxyamino)phenyl]methanol
CID 123664277

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid (CID 146081775) is 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid is CCc1ccc(CC)c(NC(=O)C(C)CC(=O)O)c1.
What is the InChIKey of 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid?
The InChIKey is WPGXPZCARKGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-11-6-7-12(5-2)13(9-11)16-15(19)10(3)8-14(17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid?
4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 146081775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).