4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H19NO4 — CID 76991651

IUPAC4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1ccc(CN(C)C(=O)C(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-10(11(2)15(18)19)14(17)16(3)9-12-5-7-13(20-4)8-6-12/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeyCLMJUTXXYYVZNE-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.07
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991651) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991651
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1ccc(CN(C)C(=O)C(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-10(11(2)15(18)19)14(17)16(3)9-12-5-7-13(20-4)8-6-12/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeyCLMJUTXXYYVZNE-UHFFFAOYSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.07
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

4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992880
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
2-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61417680
2-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 78771326
2-anilino-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 60683095
2-amino-N-[(4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 54868494
3-amino-N-[(4-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide;hydrochloride
CID 119680480
3-amino-N-[(4-methoxyphenyl)methyl]-N,2,2,3-tetramethylbutanamide
CID 65269943
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107024320
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 94010767
1-amino-N-[(4-methoxyphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 65465742
3-amino-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54868521

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991651) is 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is COc1ccc(CN(C)C(=O)C(C)=C(C)C(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CLMJUTXXYYVZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(11(2)15(18)19)14(17)16(3)9-12-5-7-13(20-4)8-6-12/h5-8H,9H2,1-4H3,(H,18,19).
What are the key properties of 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).