4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C20H23N3O2 — CID 168586476

IUPAC4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1CN1CCCC1
InChIInChI=1S/C20H23N3O2/c1-3-25-19-7-6-15(11-16(19)13-23-8-4-5-9-23)17-10-14(2)22-20(24)18(17)12-21/h6-7,10-11H,3-5,8-9,13H2,1-2H3,(H,22,24)
InChIKeyBYXRGILZHBLMLA-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.22
Rot. Bonds5

About 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586476) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586476
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1CN1CCCC1
InChIInChI=1S/C20H23N3O2/c1-3-25-19-7-6-15(11-16(19)13-23-8-4-5-9-23)17-10-14(2)22-20(24)18(17)12-21/h6-7,10-11H,3-5,8-9,13H2,1-2H3,(H,22,24)
InChIKeyBYXRGILZHBLMLA-UHFFFAOYSA-N
XLogP3.22
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586475
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586713
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
CID 168586600
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-cyclohexylacetamide
CID 168586161
4-(3-chloro-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587004
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587101
4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585088
4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586963

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168586476) is 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1CN1CCCC1.
What is the InChIKey of 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is BYXRGILZHBLMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-25-19-7-6-15(11-16(19)13-23-8-4-5-9-23)17-10-14(2)22-20(24)18(17)12-21/h6-7,10-11H,3-5,8-9,13H2,1-2H3,(H,22,24).
What are the key properties of 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).