2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide

C21H22N2O3 — CID 3807791

IUPAC2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2C)ccc1OC
InChIInChI=1S/C21H22N2O3/c1-5-26-20-12-16(9-10-19(20)25-4)11-17(13-22)21(24)23-18-8-6-7-14(2)15(18)3/h6-12H,5H2,1-4H3,(H,23,24)
InChIKeyHTNVIGNAXGPASO-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.26
Rot. Bonds6

About 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide

2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide (PubChem CID 3807791) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
PubChem CID3807791
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2C)ccc1OC
InChIInChI=1S/C21H22N2O3/c1-5-26-20-12-16(9-10-19(20)25-4)11-17(13-22)21(24)23-18-8-6-7-14(2)15(18)3/h6-12H,5H2,1-4H3,(H,23,24)
InChIKeyHTNVIGNAXGPASO-UHFFFAOYSA-N
XLogP4.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.26
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

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 1266254
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126221753
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126261809
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 126267594
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 3890322

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide (CID 3807791) is 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2C)ccc1OC.
What is the InChIKey of 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide?
The InChIKey is HTNVIGNAXGPASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-5-26-20-12-16(9-10-19(20)25-4)11-17(13-22)21(24)23-18-8-6-7-14(2)15(18)3/h6-12H,5H2,1-4H3,(H,23,24).
What are the key properties of 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide?
2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3807791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).