4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate

C13H14NO3- — CID 7157944

IUPAC4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate
SMILESCC(=CC(=O)[O-])C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C13H15NO3/c1-8-4-5-11(6-9(8)2)14-13(17)10(3)7-12(15)16/h4-7H,1-3H3,(H,14,17)(H,15,16)/p-1
InChIKeyFFPJSPSNMLPERS-UHFFFAOYSA-M
MW232.26 g/mol
LogP0.94
Rot. Bonds3

About 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate

4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate (PubChem CID 7157944) has the molecular formula C13H14NO3- and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate
PubChem CID7157944
Molecular FormulaC13H14NO3-
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate
SMILESCC(=CC(=O)[O-])C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C13H15NO3/c1-8-4-5-11(6-9(8)2)14-13(17)10(3)7-12(15)16/h4-7H,1-3H3,(H,14,17)(H,15,16)/p-1
InChIKeyFFPJSPSNMLPERS-UHFFFAOYSA-M
XLogP0.94
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
N'-[3,5-bis(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523144
(Z)-2-acetamido-N-(3,4-dimethylphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 17285888
(Z)-2,3-dichloro-N-(3,4-dimethylphenyl)-N'-methylbut-2-enediamide
CID 15592611
N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide
CID 54379503
N-(3,4-dimethylphenyl)-N',N'-bis(2-methylpropyl)oxamide
CID 108523149
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
N,N'-bis(3,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967928
2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
CID 686992
(E)-2-methyl-N-(3-methyl-4-propylphenyl)but-2-enamide
CID 142913315

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate?
The IUPAC name of 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate (CID 7157944) is 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate.
What is the SMILES notation for 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate?
The canonical SMILES for 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate is CC(=CC(=O)[O-])C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate?
The InChIKey is FFPJSPSNMLPERS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15NO3/c1-8-4-5-11(6-9(8)2)14-13(17)10(3)7-12(15)16/h4-7H,1-3H3,(H,14,17)(H,15,16)/p-1.
What are the key properties of 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate?
4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate has a molecular weight of 232.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 7157944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).