(Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile

C18H16N4 — CID 6153030

IUPAC(Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCN(CCC#N)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIInChI=1S/C18H16N4/c1-22(12-4-10-19)17-8-6-15(7-9-17)13-16(14-20)18-5-2-3-11-21-18/h2-3,5-9,11,13H,4,12H2,1H3/b16-13+
InChIKeyKKOLAURUHPEUNE-DTQAZKPQSA-N
MW288.35 g/mol
LogP3.50
Rot. Bonds5

About (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile

(Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 6153030) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID6153030
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name(Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCN(CCC#N)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIInChI=1S/C18H16N4/c1-22(12-4-10-19)17-8-6-15(7-9-17)13-16(14-20)18-5-2-3-11-21-18/h2-3,5-9,11,13H,4,12H2,1H3/b16-13+
InChIKeyKKOLAURUHPEUNE-DTQAZKPQSA-N
XLogP3.50
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile (CID 6153030) is (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile is CN(CCC#N)c1ccc(/C=C(\C#N)c2ccccn2)cc1.
What is the InChIKey of (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is KKOLAURUHPEUNE-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H16N4/c1-22(12-4-10-19)17-8-6-15(7-9-17)13-16(14-20)18-5-2-3-11-21-18/h2-3,5-9,11,13H,4,12H2,1H3/b16-13+.
What are the key properties of (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile?
(Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 288.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 6153030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).