4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid

C12H13Cl2NO3 — CID 9151806

IUPAC4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3/c13-9-2-1-8(10(14)7-9)5-6-15-11(16)3-4-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18)
InChIKeyPSTMCSCWYPTVPX-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.52
Rot. Bonds6

About 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid

4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 9151806) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
PubChem CID9151806
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3/c13-9-2-1-8(10(14)7-9)5-6-15-11(16)3-4-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18)
InChIKeyPSTMCSCWYPTVPX-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
N-[4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 46650943
5-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylpentanamide
CID 82017216
4-amino-5-[2-(2,4-dichlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64895020
N-[2-(2,4-dichlorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 110697902
N-(3-aminopropyl)-3-(2,4-dichlorophenyl)propanamide;hydrochloride
CID 119408221
3-(4-acetamidoanilino)-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 109033424
N-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110416767
1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-phenylethyl)urea
CID 108989118
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
N-[2-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 2713418
4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
CID 110344658

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid (CID 9151806) is 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is PSTMCSCWYPTVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c13-9-2-1-8(10(14)7-9)5-6-15-11(16)3-4-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid?
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 290.15 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 9151806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).