4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid

C15H20ClNO4 — CID 103496736

IUPAC4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCCCOc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO4/c1-4-7-21-13-6-5-11(8-12(13)16)17-14(18)9(2)10(3)15(19)20/h5-6,8-10H,4,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRJVLCXYCKNZIBT-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.42
Rot. Bonds7

About 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496736) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496736
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCCCOc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO4/c1-4-7-21-13-6-5-11(8-12(13)16)17-14(18)9(2)10(3)15(19)20/h5-6,8-10H,4,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRJVLCXYCKNZIBT-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-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

2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
CID 62854145
2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid
CID 103498262
(2S)-2-amino-N-(3-chloro-4-propoxyphenyl)hexanamide
CID 103831329
3-amino-N-(3-chloro-4-propoxyphenyl)butanamide
CID 54862798
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
(2R)-2-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]propanamide
CID 119862046
3-[(3-chloro-4-propoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077131
3-amino-N-(3-chloro-4-propoxyphenyl)-2,2-dimethylpropanamide
CID 81489388
(2S)-2-amino-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide
CID 119285034
4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496094
2-amino-N-[3-chloro-4-(2-methoxyethoxy)phenyl]pentanamide;hydrochloride
CID 119298223

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103496736) is 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid is CCCOc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is RJVLCXYCKNZIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-4-7-21-13-6-5-11(8-12(13)16)17-14(18)9(2)10(3)15(19)20/h5-6,8-10H,4,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 313.78 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).