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

C19H18N2O2 — CID 2130879

IUPAC(E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(C)c1O
InChIInChI=1S/C19H18N2O2/c1-13-8-16(9-14(2)18(13)22)10-17(11-20)19(23)21-12-15-6-4-3-5-7-15/h3-10,22H,12H2,1-2H3,(H,21,23)/b17-10+
InChIKeyGVHVSXUUUQHTBV-LICLKQGHSA-N
MW306.37 g/mol
LogP3.23
Rot. Bonds4

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

(E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide (PubChem CID 2130879) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
PubChem CID2130879
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(C)c1O
InChIInChI=1S/C19H18N2O2/c1-13-8-16(9-14(2)18(13)22)10-17(11-20)19(23)21-12-15-6-4-3-5-7-15/h3-10,22H,12H2,1-2H3,(H,21,23)/b17-10+
InChIKeyGVHVSXUUUQHTBV-LICLKQGHSA-N
XLogP3.23
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide (CID 2130879) is (E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(C)c1O.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is GVHVSXUUUQHTBV-LICLKQGHSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13-8-16(9-14(2)18(13)22)10-17(11-20)19(23)21-12-15-6-4-3-5-7-15/h3-10,22H,12H2,1-2H3,(H,21,23)/b17-10+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 306.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 2130879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).