(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide

C20H18N2O4 — CID 126099945

IUPAC(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(C)cc1C)OCO2
InChIInChI=1S/C20H18N2O4/c1-12-4-5-16(13(2)6-12)22-20(23)15(10-21)7-14-8-18-19(26-11-25-18)9-17(14)24-3/h4-9H,11H2,1-3H3,(H,22,23)/b15-7+
InChIKeyAYCKFNXNYYZLJR-VIZOYTHASA-N
MW350.37 g/mol
LogP3.59
Rot. Bonds4

About (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 126099945) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID126099945
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(C)cc1C)OCO2
InChIInChI=1S/C20H18N2O4/c1-12-4-5-16(13(2)6-12)22-20(23)15(10-21)7-14-8-18-19(26-11-25-18)9-17(14)24-3/h4-9H,11H2,1-3H3,(H,22,23)/b15-7+
InChIKeyAYCKFNXNYYZLJR-VIZOYTHASA-N
XLogP3.59
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.59
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

(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 112979323
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857985
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
(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
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide (CID 126099945) is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide is COc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(C)cc1C)OCO2.
What is the InChIKey of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is AYCKFNXNYYZLJR-VIZOYTHASA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-4-5-16(13(2)6-12)22-20(23)15(10-21)7-14-8-18-19(26-11-25-18)9-17(14)24-3/h4-9H,11H2,1-3H3,(H,22,23)/b15-7+.
What are the key properties of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 350.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 126099945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).