4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

C12H14Cl2N2O4 — CID 18581192

IUPAC4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESO=C(CC(NCCO)C(=O)O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O4/c13-7-3-8(14)5-9(4-7)16-11(18)6-10(12(19)20)15-1-2-17/h3-5,10,15,17H,1-2,6H2,(H,16,18)(H,19,20)
InChIKeyIFYUMCRFSLHNJZ-UHFFFAOYSA-N
MW321.16 g/mol
LogP1.36
Rot. Bonds7

About 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (PubChem CID 18581192) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
PubChem CID18581192
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESO=C(CC(NCCO)C(=O)O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O4/c13-7-3-8(14)5-9(4-7)16-11(18)6-10(12(19)20)15-1-2-17/h3-5,10,15,17H,1-2,6H2,(H,16,18)(H,19,20)
InChIKeyIFYUMCRFSLHNJZ-UHFFFAOYSA-N
XLogP1.36
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-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

(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
CID 91337072
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 3378943
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
N-(3,5-dichlorophenyl)-3-(ethylamino)butanamide
CID 62839661
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (CID 18581192) is 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is O=C(CC(NCCO)C(=O)O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The InChIKey is IFYUMCRFSLHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c13-7-3-8(14)5-9(4-7)16-11(18)6-10(12(19)20)15-1-2-17/h3-5,10,15,17H,1-2,6H2,(H,16,18)(H,19,20).
What are the key properties of 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid has a molecular weight of 321.16 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18581192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).