ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate

C14H19NO3 — CID 115138496

IUPACethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate
SMILESCCOC(=O)CC(=O)N(C)c1ccc(C)cc1C
InChIInChI=1S/C14H19NO3/c1-5-18-14(17)9-13(16)15(4)12-7-6-10(2)8-11(12)3/h6-8H,5,9H2,1-4H3
InChIKeyIUZLXOCVSQLLEI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.22
Rot. Bonds4

About ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate

ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate (PubChem CID 115138496) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate
PubChem CID115138496
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate
SMILESCCOC(=O)CC(=O)N(C)c1ccc(C)cc1C
InChIInChI=1S/C14H19NO3/c1-5-18-14(17)9-13(16)15(4)12-7-6-10(2)8-11(12)3/h6-8H,5,9H2,1-4H3
InChIKeyIUZLXOCVSQLLEI-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate 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

N-(2,4-dimethylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138834
3-amino-N-(2,4-dimethylphenyl)-N-methylbutanamide
CID 115154049
ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
N-(2,4-dimethylphenyl)-4-hydroxy-N-methylbutanamide
CID 79193265
2-hydroxyethyl N-(2,4-dimethylphenyl)-N-methylcarbamate
CID 79349510
ethyl 2-[(2,4-dimethylphenyl)methyl-methylamino]acetate
CID 115257415
4-amino-N-(2,4-dimethylphenyl)-N,2,2-trimethylbutanamide
CID 115156953
2-amino-N-(2,4-dimethylphenyl)-N-methylhexanamide
CID 113227828
2-(3-aminophenyl)-N-(2,4-dimethylphenyl)-N-methylacetamide
CID 62500171
2-(4-bromophenoxy)-N-(2,4-dimethylphenyl)-N-methylacetamide
CID 60537657
3-tert-butyl-1-(2,4-dimethylphenyl)-1-methylurea
CID 115695066
[amino-(N,2,4-trimethylanilino)methylidene]urea
CID 57266541

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate?
The IUPAC name of ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate (CID 115138496) is ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate is CCOC(=O)CC(=O)N(C)c1ccc(C)cc1C.
What is the InChIKey of ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate?
The InChIKey is IUZLXOCVSQLLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-18-14(17)9-13(16)15(4)12-7-6-10(2)8-11(12)3/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate?
ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate has a molecular weight of 249.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate is sourced from PubChem (CID 115138496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).