4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H16ClNO3 — CID 76991414

IUPAC4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO3/c1-9(10(2)14(18)19)13(17)16-7-6-11-4-3-5-12(15)8-11/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLWGPEKOUAOFMCQ-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.42
Rot. Bonds5

About 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991414) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991414
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO3/c1-9(10(2)14(18)19)13(17)16-7-6-11-4-3-5-12(15)8-11/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLWGPEKOUAOFMCQ-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 76992295
(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107846613
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
N-[2-(3-chlorophenyl)ethyl]-N'-(2-methylphenyl)oxamide
CID 108986517
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
2-(3-chlorophenyl)ethylurea
CID 127513466
N-[2-(3-chlorophenyl)ethyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 108984728
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
N-[2-(3-chlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 55122740

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991414) is 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is LWGPEKOUAOFMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9(10(2)14(18)19)13(17)16-7-6-11-4-3-5-12(15)8-11/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).