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

C20H23N3O — CID 6480023

IUPAC(E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile
SMILESCCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cccc(/C=C/C#N)c1
InChIInChI=1S/C20H23N3O/c1-5-17-14(2)22-20(24)19(23(3)4)18(17)13-16-9-6-8-15(12-16)10-7-11-21/h6-10,12H,5,13H2,1-4H3,(H,22,24)/b10-7+
InChIKeyYXUOXSKHQFTJAO-JXMROGBWSA-N
MW321.42 g/mol
LogP3.44
Rot. Bonds5

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

(E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile (PubChem CID 6480023) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile
PubChem CID6480023
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile
SMILESCCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cccc(/C=C/C#N)c1
InChIInChI=1S/C20H23N3O/c1-5-17-14(2)22-20(24)19(23(3)4)18(17)13-16-9-6-8-15(12-16)10-7-11-21/h6-10,12H,5,13H2,1-4H3,(H,22,24)/b10-7+
InChIKeyYXUOXSKHQFTJAO-JXMROGBWSA-N
XLogP3.44
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile (CID 6480023) is (E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile is CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cccc(/C=C/C#N)c1.
What is the InChIKey of (E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile?
The InChIKey is YXUOXSKHQFTJAO-JXMROGBWSA-N. The full InChI is InChI=1S/C20H23N3O/c1-5-17-14(2)22-20(24)19(23(3)4)18(17)13-16-9-6-8-15(12-16)10-7-11-21/h6-10,12H,5,13H2,1-4H3,(H,22,24)/b10-7+.
What are the key properties of (E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile?
(E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile has a molecular weight of 321.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 6480023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).