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

C15H13ClN2O — CID 847396

IUPAC(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1cccnc1
InChIInChI=1S/C15H13ClN2O/c16-14-6-3-12(4-7-14)5-8-15(19)18-11-13-2-1-9-17-10-13/h1-10H,11H2,(H,18,19)/b8-5+
InChIKeyIFTJQWLABHZMTL-VMPITWQZSA-N
MW272.74 g/mol
LogP3.06
Rot. Bonds4

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

(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 847396) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID847396
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1cccnc1
InChIInChI=1S/C15H13ClN2O/c16-14-6-3-12(4-7-14)5-8-15(19)18-11-13-2-1-9-17-10-13/h1-10H,11H2,(H,18,19)/b8-5+
InChIKeyIFTJQWLABHZMTL-VMPITWQZSA-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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Related Compounds

(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580126
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 26591286
3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
CID 76990323
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 960092
(E)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 886894

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 847396) is (E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCc1cccnc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is IFTJQWLABHZMTL-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13ClN2O/c16-14-6-3-12(4-7-14)5-8-15(19)18-11-13-2-1-9-17-10-13/h1-10H,11H2,(H,18,19)/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(pyridin-3-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-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 847396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).