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

C14H19NO3 — CID 115138487

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

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

ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate (PubChem CID 115138487) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
PubChem CID115138487
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
SMILESCCOC(=O)CC(=O)N(C)c1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO3/c1-5-18-14(17)9-13(16)15(4)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3
InChIKeyYUHBKDJXDPQKOX-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'}

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Related Compounds

N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
CID 115176241
ethyl 3-(N-methyl-4-methylsulfanylanilino)-3-oxopropanoate
CID 115138514
N-(3,4-dimethylphenyl)-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119741824
N-(3,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 123550338
ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate
CID 115138496
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
methyl 4-(4-methoxy-N,3-dimethylanilino)-4-oxobutanoate
CID 115174603
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
N-(3,4-dimethylphenyl)-2-[dimethylsulfamoyl(methyl)amino]-N-methylacetamide
CID 100784998
2-cyclopentyl-N-(3,4-dimethylphenyl)-N-methylacetamide
CID 123790162
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
CID 10777151

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate?
The IUPAC name of ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate (CID 115138487) is ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate is CCOC(=O)CC(=O)N(C)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate?
The InChIKey is YUHBKDJXDPQKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-18-14(17)9-13(16)15(4)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate?
ethyl 3-oxo-3-(N,3,4-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,3,4-trimethylanilino)propanoate is sourced from PubChem (CID 115138487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).