4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H18ClNO3 — CID 76992749

IUPAC4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-9(10(2)15(19)20)14(18)17(4)11(3)12-6-5-7-13(16)8-12/h5-8,11H,1-4H3,(H,19,20)
InChIKeyOVZXWXJJDXZJPO-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.28
Rot. Bonds4

About 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992749) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992749
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-9(10(2)15(19)20)14(18)17(4)11(3)12-6-5-7-13(16)8-12/h5-8,11H,1-4H3,(H,19,20)
InChIKeyOVZXWXJJDXZJPO-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide
CID 116655792
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
2-amino-6-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzamide
CID 63659864
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
CID 62980413
3-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 61139721
5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62935268

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992749) is 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is OVZXWXJJDXZJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-9(10(2)15(19)20)14(18)17(4)11(3)12-6-5-7-13(16)8-12/h5-8,11H,1-4H3,(H,19,20).
What are the key properties of 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 295.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).