(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C17H15N3O — CID 112979583

IUPAC(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C17H15N3O/c1-13-2-4-14(5-3-13)10-16(11-18)17(21)20-12-15-6-8-19-9-7-15/h2-10H,12H2,1H3,(H,20,21)/b16-10+
InChIKeyIACAEWIMMQKJAW-MHWRWJLKSA-N
MW277.33 g/mol
LogP2.61
Rot. Bonds4

About (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 112979583) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID112979583
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C17H15N3O/c1-13-2-4-14(5-3-13)10-16(11-18)17(21)20-12-15-6-8-19-9-7-15/h2-10H,12H2,1H3,(H,20,21)/b16-10+
InChIKeyIACAEWIMMQKJAW-MHWRWJLKSA-N
XLogP2.61
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.61
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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Related Compounds

2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 6340226
(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979602
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979612
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 3297681

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 112979583) is (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)NCc2ccncc2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is IACAEWIMMQKJAW-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H15N3O/c1-13-2-4-14(5-3-13)10-16(11-18)17(21)20-12-15-6-8-19-9-7-15/h2-10H,12H2,1H3,(H,20,21)/b16-10+.
What are the key properties of (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 277.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 112979583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).