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

C12H15ClN2O3 — CID 66430916

IUPACethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate
SMILESCCOC(=O)CC(Nc1ccccc1Cl)C(N)=O
InChIInChI=1S/C12H15ClN2O3/c1-2-18-11(16)7-10(12(14)17)15-9-6-4-3-5-8(9)13/h3-6,10,15H,2,7H2,1H3,(H2,14,17)
InChIKeyPGBZWSVPQCNMBT-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.56
Rot. Bonds6

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

ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate (PubChem CID 66430916) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate
PubChem CID66430916
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Nameethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate
SMILESCCOC(=O)CC(Nc1ccccc1Cl)C(N)=O
InChIInChI=1S/C12H15ClN2O3/c1-2-18-11(16)7-10(12(14)17)15-9-6-4-3-5-8(9)13/h3-6,10,15H,2,7H2,1H3,(H2,14,17)
InChIKeyPGBZWSVPQCNMBT-UHFFFAOYSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate 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

ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate
CID 66431538
ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate
CID 114784506
2-(2-chloroanilino)-2-(2-ethylphenyl)acetamide
CID 62416652
tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate
CID 102730660
ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
2-(2-ethoxyanilino)butanamide
CID 62900399
2-(2-chloroanilino)-4-methoxy-3-methylbutanamide
CID 116501929
2-(2-fluoroanilino)butanamide
CID 60995502
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
2-(2-chloroanilino)-2-(2-chlorophenyl)acetamide
CID 54892395
2-(2-chloroanilino)-2-(4-propan-2-ylphenyl)acetamide
CID 61005849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate (CID 66430916) is ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate is CCOC(=O)CC(Nc1ccccc1Cl)C(N)=O.
What is the InChIKey of ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate?
The InChIKey is PGBZWSVPQCNMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-18-11(16)7-10(12(14)17)15-9-6-4-3-5-8(9)13/h3-6,10,15H,2,7H2,1H3,(H2,14,17).
What are the key properties of ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate?
ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate has a molecular weight of 270.72 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 66430916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).