[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C21H20N2O4 — CID 7537715

IUPAC[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C21H20N2O4/c1-3-26-19-9-7-16(8-10-19)12-17(13-22)21(25)27-14-20(24)23-18-6-4-5-15(2)11-18/h4-12H,3,14H2,1-2H3,(H,23,24)/b17-12+
InChIKeyZKCFMRCYAIHMIR-SFQUDFHCSA-N
MW364.40 g/mol
LogP3.48
Rot. Bonds7

About [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 7537715) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID7537715
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C21H20N2O4/c1-3-26-19-9-7-16(8-10-19)12-17(13-22)21(25)27-14-20(24)23-18-6-4-5-15(2)11-18/h4-12H,3,14H2,1-2H3,(H,23,24)/b17-12+
InChIKeyZKCFMRCYAIHMIR-SFQUDFHCSA-N
XLogP3.48
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537749
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537734
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537484
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126264380
[2-(3-methylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606225
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581646
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884498
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 99868430

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 7537715) is [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is ZKCFMRCYAIHMIR-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-26-19-9-7-16(8-10-19)12-17(13-22)21(25)27-14-20(24)23-18-6-4-5-15(2)11-18/h4-12H,3,14H2,1-2H3,(H,23,24)/b17-12+.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7537715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).