methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate

C13H16ClNO3 — CID 94696577

IUPACmethyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)6-5-12(16)15-8-7-10-3-2-4-11(14)9-10/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyRGKLVKKBEVIRLM-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.95
Rot. Bonds6

About methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate

methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate (PubChem CID 94696577) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate
PubChem CID94696577
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)6-5-12(16)15-8-7-10-3-2-4-11(14)9-10/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyRGKLVKKBEVIRLM-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2166305
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CID 897069
methyl N-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]carbamate
CID 112995851
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
N'-[2-(3-chlorophenyl)ethyl]-N-(3-methoxypropyl)propanediamide
CID 108943310
N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide
CID 94686976
3-(3-aminophenyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 28713453
N-[2-(3-chlorophenyl)ethyl]-3-phenoxypropanamide
CID 113098409
methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109033256
N-[2-(3-chlorophenyl)ethyl]-3-(3,4-dimethoxyanilino)propanamide
CID 109033247

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate (CID 94696577) is methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate?
The InChIKey is RGKLVKKBEVIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-13(17)6-5-12(16)15-8-7-10-3-2-4-11(14)9-10/h2-4,9H,5-8H2,1H3,(H,15,16).
What are the key properties of methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate?
methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate has a molecular weight of 269.73 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 94696577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).