ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate

C13H18N2O4 — CID 66431538

IUPACethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate
SMILESCCOC(=O)CC(Nc1ccccc1OC)C(N)=O
InChIInChI=1S/C13H18N2O4/c1-3-19-12(16)8-10(13(14)17)15-9-6-4-5-7-11(9)18-2/h4-7,10,15H,3,8H2,1-2H3,(H2,14,17)
InChIKeyOIKNMNBHWNGPDA-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.91
Rot. Bonds7

About ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate

ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate (PubChem CID 66431538) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate
PubChem CID66431538
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate
SMILESCCOC(=O)CC(Nc1ccccc1OC)C(N)=O
InChIInChI=1S/C13H18N2O4/c1-3-19-12(16)8-10(13(14)17)15-9-6-4-5-7-11(9)18-2/h4-7,10,15H,3,8H2,1-2H3,(H2,14,17)
InChIKeyOIKNMNBHWNGPDA-UHFFFAOYSA-N
XLogP0.91
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate
CID 66430916
ethyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890505
2-(2-ethoxyanilino)butanamide
CID 62900399
methyl 3-hydroxy-2-(2-methoxyanilino)propanoate
CID 104711246
ethyl 2-(2-methoxyanilino)-3,3-dimethylbutanoate
CID 61326624
ethyl 2-(2-methoxyanilino)-2-phenylacetate
CID 13004503
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
(2S)-2-(2-methoxyanilino)pentanoic acid
CID 40788460
2-(2-methoxyanilino)-1,4-diphenylbutane-1,4-dione
CID 11760150
(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
CID 1088578
2-(4-fluoro-2-methoxyanilino)butanamide
CID 62900802
2-(4-fluorophenyl)-2-(2-methoxyanilino)acetamide
CID 60710758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate (CID 66431538) is ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate is CCOC(=O)CC(Nc1ccccc1OC)C(N)=O.
What is the InChIKey of ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate?
The InChIKey is OIKNMNBHWNGPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-12(16)8-10(13(14)17)15-9-6-4-5-7-11(9)18-2/h4-7,10,15H,3,8H2,1-2H3,(H2,14,17).
What are the key properties of ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate?
ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate has a molecular weight of 266.30 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 66431538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).