ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate

C15H19NO5 — CID 44550477

IUPACethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO5/c1-4-21-15(18)8-7-14(17)16-10-11-5-6-12(19-2)13(9-11)20-3/h5-9H,4,10H2,1-3H3,(H,16,17)/b8-7+
InChIKeyFBKBTQMTBSCIGW-BQYQJAHWSA-N
MW293.32 g/mol
LogP1.44
Rot. Bonds7

About ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate

ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate (PubChem CID 44550477) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
PubChem CID44550477
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO5/c1-4-21-15(18)8-7-14(17)16-10-11-5-6-12(19-2)13(9-11)20-3/h5-9H,4,10H2,1-3H3,(H,16,17)/b8-7+
InChIKeyFBKBTQMTBSCIGW-BQYQJAHWSA-N
XLogP1.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate
CID 134861074
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 2418056
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
(E)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 86950665
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
N'-[(3,4-dimethoxyphenyl)methyl]-N-propyloxamide
CID 108983891
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
N'-[(3-ethyl-4-methoxyphenyl)methyl]oxamide
CID 115191824

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate (CID 44550477) is ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate?
The InChIKey is FBKBTQMTBSCIGW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-21-15(18)8-7-14(17)16-10-11-5-6-12(19-2)13(9-11)20-3/h5-9H,4,10H2,1-3H3,(H,16,17)/b8-7+.
What are the key properties of ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate has a molecular weight of 293.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 44550477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).