4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid

C15H21ClN2O3 — CID 3375156

IUPAC4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid
SMILESCCN(CC)C(CC(=O)Nc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-4-18(5-2)13(15(20)21)9-14(19)17-12-8-11(16)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyHDIQWCUUBVXIGR-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.77
Rot. Bonds7

About 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid

4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid (PubChem CID 3375156) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid
PubChem CID3375156
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid
SMILESCCN(CC)C(CC(=O)Nc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-4-18(5-2)13(15(20)21)9-14(19)17-12-8-11(16)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyHDIQWCUUBVXIGR-UHFFFAOYSA-N
XLogP2.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-(5-chloro-2-methylphenyl)-3-phenylbutanamide
CID 2915392
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
3-acetamido-N-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 51195326
(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 7166343
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840518
N-[(1S)-3-(5-chloro-2-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 8502250
(2R)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591787
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591781
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591783
3-(4-aminophenyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 104502076

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid (CID 3375156) is 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid is CCN(CC)C(CC(=O)Nc1cc(Cl)ccc1C)C(=O)O.
What is the InChIKey of 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid?
The InChIKey is HDIQWCUUBVXIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-18(5-2)13(15(20)21)9-14(19)17-12-8-11(16)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid?
4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid has a molecular weight of 312.80 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3375156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).