4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid

C13H16ClNO3 — CID 59823925

IUPAC4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid
SMILESCCN(C(=O)C(C)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-3-15(11-6-4-10(14)5-7-11)13(18)9(2)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyCTFVSTBJZPWMEY-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.80
Rot. Bonds5

About 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid

4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid (PubChem CID 59823925) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid
PubChem CID59823925
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid
SMILESCCN(C(=O)C(C)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-3-15(11-6-4-10(14)5-7-11)13(18)9(2)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyCTFVSTBJZPWMEY-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(N-ethylanilino)-4-methyl-5-oxopentanoic acid
CID 11492533
5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
CID 59823928
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
2-chloro-N-(4-chlorophenyl)-N-ethylacetamide
CID 15045863
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572
4-amino-N-ethyl-2-methyl-N-(4-methylphenyl)butanamide
CID 80543945
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide
CID 79196237
N-ethyl-2-methyl-N-(4-methylphenyl)propanamide
CID 60737044
N-(2-aminoethyl)-N-(4-chlorophenyl)-2-methylpropanamide
CID 28769527
2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid
CID 60832897
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide;hydrochloride
CID 119670324
3-[1-(4-chlorophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 108879841

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid (CID 59823925) is 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid is CCN(C(=O)C(C)CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid?
The InChIKey is CTFVSTBJZPWMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-15(11-6-4-10(14)5-7-11)13(18)9(2)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid?
4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 59823925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).