ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate

C15H19Cl2NO3 — CID 60735485

IUPACethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO3/c1-4-21-15(20)8-7-14(19)18(3)10(2)12-6-5-11(16)9-13(12)17/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyMJAQCONENSEZSZ-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.86
Rot. Bonds6

About ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate

ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate (PubChem CID 60735485) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate
PubChem CID60735485
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Nameethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO3/c1-4-21-15(20)8-7-14(19)18(3)10(2)12-6-5-11(16)9-13(12)17/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyMJAQCONENSEZSZ-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949740
N-[1-(2,4-dichlorophenyl)ethyl]-2-(4-ethoxyphenyl)-N-methylacetamide
CID 55583785
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylbutanamide
CID 54870634
2-hydroxyethyl N-[1-(2,4-dichlorophenyl)ethyl]-N-methylcarbamate
CID 79345570
5-[1-(2,4-dichlorophenyl)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62963870
2-(2-chlorophenyl)-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
CID 13268038
ethyl 4-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl-methylamino]-4-oxobutanoate
CID 42712369
(2S)-2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 119286052
2-(4-cyanophenoxy)-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
CID 55584400
(2R)-2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-N,3,3-trimethylbutanamide
CID 103929187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate (CID 60735485) is ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C)C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate?
The InChIKey is MJAQCONENSEZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-4-21-15(20)8-7-14(19)18(3)10(2)12-6-5-11(16)9-13(12)17/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate?
ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate has a molecular weight of 332.23 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 60735485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).