4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid

C17H25ClN2O3 — CID 4020703

IUPAC4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCCNC(CC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H25ClN2O3/c1-3-20(4-2)11-5-10-19-15(17(22)23)12-16(21)13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,22,23)
InChIKeyGJQSWTXXLJYDIR-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.69
Rot. Bonds11

About 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid

4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid (PubChem CID 4020703) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
PubChem CID4020703
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCCNC(CC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H25ClN2O3/c1-3-20(4-2)11-5-10-19-15(17(22)23)12-16(21)13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,22,23)
InChIKeyGJQSWTXXLJYDIR-UHFFFAOYSA-N
XLogP2.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 7104150
(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 7166042
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 4684660
(2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 683158
4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride
CID 21150232
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine
CID 43102215
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
2-[(4-chlorophenyl)methylsulfonyl]-N-[3-(diethylamino)propyl]acetamide
CID 17225153

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid (CID 4020703) is 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid is CCN(CC)CCCNC(CC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid?
The InChIKey is GJQSWTXXLJYDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-3-20(4-2)11-5-10-19-15(17(22)23)12-16(21)13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid?
4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid has a molecular weight of 340.85 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 4020703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).