2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide

C21H22N2O3 — CID 75895568

IUPAC2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C21H22N2O3/c1-4-25-19-11-8-16(13-20(19)26-5-2)12-17(14-22)21(24)23-18-9-6-15(3)7-10-18/h6-13H,4-5H2,1-3H3,(H,23,24)
InChIKeyNURJJUSJDUVBOV-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.34
Rot. Bonds7

About 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide

2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide (PubChem CID 75895568) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
PubChem CID75895568
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C21H22N2O3/c1-4-25-19-11-8-16(13-20(19)26-5-2)12-17(14-22)21(24)23-18-9-6-15(3)7-10-18/h6-13H,4-5H2,1-3H3,(H,23,24)
InChIKeyNURJJUSJDUVBOV-UHFFFAOYSA-N
XLogP4.34
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 5130129
(E)-2-cyano-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2360155
(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126269008
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(E)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 17276055
(E)-2-cyano-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 2170838
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 2213184
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide (CID 75895568) is 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide is CCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C)cc2)cc1OCC.
What is the InChIKey of 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is NURJJUSJDUVBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-25-19-11-8-16(13-20(19)26-5-2)12-17(14-22)21(24)23-18-9-6-15(3)7-10-18/h6-13H,4-5H2,1-3H3,(H,23,24).
What are the key properties of 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide?
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 75895568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).