[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C20H21NO4 — CID 7850796

IUPAC[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-24-18-12-8-7-9-16(18)13-14-20(23)25-15-19(22)21(2)17-10-5-4-6-11-17/h4-14H,3,15H2,1-2H3/b14-13+
InChIKeyVRISWCHIIWTADP-BUHFOSPRSA-N
MW339.39 g/mol
LogP3.30
Rot. Bonds7

About [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 7850796) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID7850796
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-24-18-12-8-7-9-16(18)13-14-20(23)25-15-19(22)21(2)17-10-5-4-6-11-17/h4-14H,3,15H2,1-2H3/b14-13+
InChIKeyVRISWCHIIWTADP-BUHFOSPRSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613142
[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4166731
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850660
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8560480
3-(2-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 76872157
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850961
[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 5023945
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850813
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487687
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 7850796) is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCC(=O)N(C)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is VRISWCHIIWTADP-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-24-18-12-8-7-9-16(18)13-14-20(23)25-15-19(22)21(2)17-10-5-4-6-11-17/h4-14H,3,15H2,1-2H3/b14-13+.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 339.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7850796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).