[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C20H21NO5 — CID 2587215

IUPAC[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)c1OC
InChIInChI=1S/C20H21NO5/c1-14-7-10-16(11-8-14)21-18(22)13-26-19(23)12-9-15-5-4-6-17(24-2)20(15)25-3/h4-12H,13H2,1-3H3,(H,21,22)/b12-9+
InChIKeyXCKRZHPYOVFDLJ-FMIVXFBMSA-N
MW355.39 g/mol
LogP3.21
Rot. Bonds7

About [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 2587215) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID2587215
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)c1OC
InChIInChI=1S/C20H21NO5/c1-14-7-10-16(11-8-14)21-18(22)13-26-19(23)12-9-15-5-4-6-17(24-2)20(15)25-3/h4-12H,13H2,1-3H3,(H,21,22)/b12-9+
InChIKeyXCKRZHPYOVFDLJ-FMIVXFBMSA-N
XLogP3.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.21
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

[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 733131
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668625
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586766
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6012564
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845993
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7433797
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491470
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 2587215) is [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)c1OC.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XCKRZHPYOVFDLJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14-7-10-16(11-8-14)21-18(22)13-26-19(23)12-9-15-5-4-6-17(24-2)20(15)25-3/h4-12H,13H2,1-3H3,(H,21,22)/b12-9+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 355.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2587215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).