(E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide

C18H16N2O2 — CID 729017

IUPAC(E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c1-22-17-9-7-14(8-10-17)11-16(12-19)18(21)20-13-15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,20,21)/b16-11+
InChIKeyZDRXMZPRHPJJLT-LFIBNONCSA-N
MW292.34 g/mol
LogP2.92
Rot. Bonds5

About (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 729017) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID729017
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c1-22-17-9-7-14(8-10-17)11-16(12-19)18(21)20-13-15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,20,21)/b16-11+
InChIKeyZDRXMZPRHPJJLT-LFIBNONCSA-N
XLogP2.92
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide (CID 729017) is (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZDRXMZPRHPJJLT-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-22-17-9-7-14(8-10-17)11-16(12-19)18(21)20-13-15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,20,21)/b16-11+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 292.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 729017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).