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

C15H13ClN2O — CID 2178443

IUPAC(E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1ccncc1
InChIInChI=1S/C15H13ClN2O/c16-14-4-1-12(2-5-14)3-6-15(19)18-11-13-7-9-17-10-8-13/h1-10H,11H2,(H,18,19)/b6-3+
InChIKeyFBVVKTBESJQWSV-ZZXKWVIFSA-N
MW272.74 g/mol
LogP3.06
Rot. Bonds4

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

(E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 2178443) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID2178443
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name(E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1ccncc1
InChIInChI=1S/C15H13ClN2O/c16-14-4-1-12(2-5-14)3-6-15(19)18-11-13-7-9-17-10-8-13/h1-10H,11H2,(H,18,19)/b6-3+
InChIKeyFBVVKTBESJQWSV-ZZXKWVIFSA-N
XLogP3.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 2178443) is (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCc1ccncc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is FBVVKTBESJQWSV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H13ClN2O/c16-14-4-1-12(2-5-14)3-6-15(19)18-11-13-7-9-17-10-8-13/h1-10H,11H2,(H,18,19)/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 272.74 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2178443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).