(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile

C20H21N3O2 — CID 6480025

IUPAC(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile
SMILESCCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C/C#N)c1
InChIInChI=1S/C20H21N3O2/c1-5-16-13(2)22-20(25)18(23(3)4)17(16)19(24)15-10-6-8-14(12-15)9-7-11-21/h6-10,12H,5H2,1-4H3,(H,22,25)/b9-7+
InChIKeyFQIZDFQGOQZYDK-VQHVLOKHSA-N
MW335.41 g/mol
LogP3.08
Rot. Bonds5

About (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile

(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile (PubChem CID 6480025) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile
PubChem CID6480025
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile
SMILESCCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C/C#N)c1
InChIInChI=1S/C20H21N3O2/c1-5-16-13(2)22-20(25)18(23(3)4)17(16)19(24)15-10-6-8-14(12-15)9-7-11-21/h6-10,12H,5H2,1-4H3,(H,22,25)/b9-7+
InChIKeyFQIZDFQGOQZYDK-VQHVLOKHSA-N
XLogP3.08
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile (CID 6480025) is (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile is CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C/C#N)c1.
What is the InChIKey of (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile?
The InChIKey is FQIZDFQGOQZYDK-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-5-16-13(2)22-20(25)18(23(3)4)17(16)19(24)15-10-6-8-14(12-15)9-7-11-21/h6-10,12H,5H2,1-4H3,(H,22,25)/b9-7+.
What are the key properties of (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile?
(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile has a molecular weight of 335.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 6480025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).