methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate

C12H15NO3 — CID 115142233

IUPACmethyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
SMILESCOC(=O)C(=O)N(C)c1ccc(C)c(C)c1
InChIInChI=1S/C12H15NO3/c1-8-5-6-10(7-9(8)2)13(3)11(14)12(15)16-4/h5-7H,1-4H3
InChIKeyYCGKQNAGQASSKD-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.44
Rot. Bonds1

About methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate

methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate (PubChem CID 115142233) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
PubChem CID115142233
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
SMILESCOC(=O)C(=O)N(C)c1ccc(C)c(C)c1
InChIInChI=1S/C12H15NO3/c1-8-5-6-10(7-9(8)2)13(3)11(14)12(15)16-4/h5-7H,1-4H3
InChIKeyYCGKQNAGQASSKD-UHFFFAOYSA-N
XLogP1.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
CID 115176241
methyl 2-(N-methyl-4-phenylanilino)-2-oxoacetate
CID 115142268
ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate
CID 115142263
N-(3,4-dimethylphenyl)-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119741824
3-amino-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 83535959
N-(3,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 123550338
1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181847
N,N,3,4-tetramethylaniline
CID 12595466
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate
CID 115142441
N-(3,4-dimethoxyphenyl)-N-methyl-2-oxopropanamide
CID 86744650
N-(3,4-dimethylphenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188788

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate?
The IUPAC name of methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate (CID 115142233) is methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate.
What is the SMILES notation for methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate?
The canonical SMILES for methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate is COC(=O)C(=O)N(C)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate?
The InChIKey is YCGKQNAGQASSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-5-6-10(7-9(8)2)13(3)11(14)12(15)16-4/h5-7H,1-4H3.
What are the key properties of methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate?
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate has a molecular weight of 221.26 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate is sourced from PubChem (CID 115142233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).