4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate

C20H22NO3- — CID 3297532

IUPAC4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate
SMILESCc1cc(C)cc(CC(C(=O)Nc2ccccc2)C(C)C(=O)[O-])c1
InChIInChI=1S/C20H23NO3/c1-13-9-14(2)11-16(10-13)12-18(15(3)20(23)24)19(22)21-17-7-5-4-6-8-17/h4-11,15,18H,12H2,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyDDUJKVMTEJMQQH-UHFFFAOYSA-M
MW324.40 g/mol
LogP2.49
Rot. Bonds6

About 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate

4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate (PubChem CID 3297532) has the molecular formula C20H22NO3- and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate
PubChem CID3297532
Molecular FormulaC20H22NO3-
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate
SMILESCc1cc(C)cc(CC(C(=O)Nc2ccccc2)C(C)C(=O)[O-])c1
InChIInChI=1S/C20H23NO3/c1-13-9-14(2)11-16(10-13)12-18(15(3)20(23)24)19(22)21-17-7-5-4-6-8-17/h4-11,15,18H,12H2,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyDDUJKVMTEJMQQH-UHFFFAOYSA-M
XLogP2.49
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate 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

(2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 1083490
(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
CID 1049963
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
N'-(3,5-dimethylphenyl)-N-phenyloxamide
CID 44996455
2-[2-(3-methylphenyl)ethylamino]-N-phenylpropanamide
CID 62314821
(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 764190
N-(3,5-dimethylphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51159202
(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate
CID 7387430
(2S)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228329
(2R)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228330
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate?
The IUPAC name of 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate (CID 3297532) is 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate is Cc1cc(C)cc(CC(C(=O)Nc2ccccc2)C(C)C(=O)[O-])c1.
What is the InChIKey of 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate?
The InChIKey is DDUJKVMTEJMQQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23NO3/c1-13-9-14(2)11-16(10-13)12-18(15(3)20(23)24)19(22)21-17-7-5-4-6-8-17/h4-11,15,18H,12H2,1-3H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate?
4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate has a molecular weight of 324.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 3297532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).