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

C21H23N3O2 — CID 6480049

IUPAC(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile
SMILESCCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C(\C)C#N)c1
InChIInChI=1S/C21H23N3O2/c1-6-17-14(3)23-21(26)19(24(4)5)18(17)20(25)16-9-7-8-15(11-16)10-13(2)12-22/h7-11H,6H2,1-5H3,(H,23,26)/b13-10+
InChIKeyOUZICQFVNTVEIY-JLHYYAGUSA-N
MW349.43 g/mol
LogP3.47
Rot. Bonds5

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

(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile (PubChem CID 6480049) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile
PubChem CID6480049
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile
SMILESCCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C(\C)C#N)c1
InChIInChI=1S/C21H23N3O2/c1-6-17-14(3)23-21(26)19(24(4)5)18(17)20(25)16-9-7-8-15(11-16)10-13(2)12-22/h7-11H,6H2,1-5H3,(H,23,26)/b13-10+
InChIKeyOUZICQFVNTVEIY-JLHYYAGUSA-N
XLogP3.47
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.47
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]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile (CID 6480049) is (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile is CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=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]-2-methylprop-2-enenitrile?
The InChIKey is OUZICQFVNTVEIY-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-6-17-14(3)23-21(26)19(24(4)5)18(17)20(25)16-9-7-8-15(11-16)10-13(2)12-22/h7-11H,6H2,1-5H3,(H,23,26)/b13-10+.
What are the key properties of (E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile?
(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylprop-2-enenitrile has a molecular weight of 349.43 g/mol, XLogP of 3.47, 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]-2-methylprop-2-enenitrile is sourced from PubChem (CID 6480049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).