ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate

C14H19NO3 — CID 115141983

IUPACethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
SMILESCCOC(=O)C(=O)NCc1cc(C)c(C)cc1C
InChIInChI=1S/C14H19NO3/c1-5-18-14(17)13(16)15-8-12-7-10(3)9(2)6-11(12)4/h6-7H,5,8H2,1-4H3,(H,15,16)
InChIKeyCXSDYCNBEHTLIC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.79
Rot. Bonds3

About ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate

ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate (PubChem CID 115141983) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
PubChem CID115141983
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
SMILESCCOC(=O)C(=O)NCc1cc(C)c(C)cc1C
InChIInChI=1S/C14H19NO3/c1-5-18-14(17)13(16)15-8-12-7-10(3)9(2)6-11(12)4/h6-7H,5,8H2,1-4H3,(H,15,16)
InChIKeyCXSDYCNBEHTLIC-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]-2-oxoacetate
CID 115141968
ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
CID 115141970
N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 110783031
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate
CID 70658842
2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115167183
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
ethyl N-[(4-ethoxy-2,5-dimethylphenyl)methyl]carbamate
CID 110780864
2,2,2-trifluoro-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115190257
3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115162512
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
CID 110775170
N-[(2,4,5-trimethylphenyl)methyl]tetradecanamide
CID 4525427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate?
The IUPAC name of ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate (CID 115141983) is ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate is CCOC(=O)C(=O)NCc1cc(C)c(C)cc1C.
What is the InChIKey of ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate?
The InChIKey is CXSDYCNBEHTLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-18-14(17)13(16)15-8-12-7-10(3)9(2)6-11(12)4/h6-7H,5,8H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate?
ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate has a molecular weight of 249.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate is sourced from PubChem (CID 115141983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).