4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid

C12H13Cl2NO3 — CID 82322800

IUPAC4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(CC(=O)O)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-2-15-10(6-11(16)17)12(18)7-3-4-8(13)9(14)5-7/h3-5,10,15H,2,6H2,1H3,(H,16,17)
InChIKeyMDNXENRIJJAWCP-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.63
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid

4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid (PubChem CID 82322800) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
PubChem CID82322800
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(CC(=O)O)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-2-15-10(6-11(16)17)12(18)7-3-4-8(13)9(14)5-7/h3-5,10,15H,2,6H2,1H3,(H,16,17)
InChIKeyMDNXENRIJJAWCP-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid 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

3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
CID 82322773
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349254
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
2-(butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 82100709
1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923350
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid (CID 82322800) is 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid is CCNC(CC(=O)O)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid?
The InChIKey is MDNXENRIJJAWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-2-15-10(6-11(16)17)12(18)7-3-4-8(13)9(14)5-7/h3-5,10,15H,2,6H2,1H3,(H,16,17).
What are the key properties of 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid?
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid has a molecular weight of 290.15 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).