methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate

C15H20N2O3 — CID 59957611

IUPACmethyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate
SMILESCOC(=O)N/C(C)=C(/C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C15H20N2O3/c1-9-6-7-13(10(2)8-9)17-14(18)11(3)12(4)16-15(19)20-5/h6-8H,1-5H3,(H,16,19)(H,17,18)/b12-11-
InChIKeyXBPBSOHRCITKMA-QXMHVHEDSA-N
MW276.34 g/mol
LogP2.89
Rot. Bonds3

About methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate

methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate (PubChem CID 59957611) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate
PubChem CID59957611
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate
SMILESCOC(=O)N/C(C)=C(/C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C15H20N2O3/c1-9-6-7-13(10(2)8-9)17-14(18)11(3)12(4)16-15(19)20-5/h6-8H,1-5H3,(H,16,19)(H,17,18)/b12-11-
InChIKeyXBPBSOHRCITKMA-QXMHVHEDSA-N
XLogP2.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
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(2,4-dimethylphenyl)oxamide
CID 3416969
(3Z)-2-N-(2,4-dimethylphenyl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine
CID 59957618
N-(3-chloro-4-methoxyphenyl)-N'-(2,4-dimethylphenyl)oxamide
CID 44999396
N-(2,4-dimethylphenyl)carbamoyl fluoride
CID 88833294
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
N-(4-bromo-2-methylphenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 108515633
N-(4-amino-2-methylphenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 155119428
methyl N-(2-hydroxy-4-methylphenyl)carbamate
CID 61269197
N-(2,4-dimethylphenyl)acetamide;N-(4-iodo-2-methylphenyl)acetamide
CID 90975910
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
N'-(2,4-difluorophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 44998488
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate?
The IUPAC name of methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate (CID 59957611) is methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate is COC(=O)N/C(C)=C(/C)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate?
The InChIKey is XBPBSOHRCITKMA-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9-6-7-13(10(2)8-9)17-14(18)11(3)12(4)16-15(19)20-5/h6-8H,1-5H3,(H,16,19)(H,17,18)/b12-11-.
What are the key properties of methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate?
methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate has a molecular weight of 276.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-4-(2,4-dimethylanilino)-3-methyl-4-oxobut-2-en-2-yl]carbamate is sourced from PubChem (CID 59957611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).