(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide

C20H20N2O3 — CID 6254904

IUPAC(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C20H20N2O3/c1-13-5-7-18(14(2)9-13)22-20(23)16(12-21)10-15-11-17(24-3)6-8-19(15)25-4/h5-11H,1-4H3,(H,22,23)/b16-10+
InChIKeyDAQTWYAJJKDSNW-MHWRWJLKSA-N
MW336.39 g/mol
LogP3.87
Rot. Bonds5

About (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 6254904) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID6254904
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C20H20N2O3/c1-13-5-7-18(14(2)9-13)22-20(23)16(12-21)10-15-11-17(24-3)6-8-19(15)25-4/h5-11H,1-4H3,(H,22,23)/b16-10+
InChIKeyDAQTWYAJJKDSNW-MHWRWJLKSA-N
XLogP3.87
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.87
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

2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126099945
2-cyano-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 3677507
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 99923418
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2713782
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 124624512
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide (CID 6254904) is (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)c1.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is DAQTWYAJJKDSNW-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-5-7-18(14(2)9-13)22-20(23)16(12-21)10-15-11-17(24-3)6-8-19(15)25-4/h5-11H,1-4H3,(H,22,23)/b16-10+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 336.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 6254904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).