3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile

C16H20N2O — CID 114425849

IUPAC3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile
SMILESCCC1CCNC(CC(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C16H20N2O/c1-2-12-6-7-18-15(9-12)10-16(19)14-5-3-4-13(8-14)11-17/h3-5,8,12,15,18H,2,6-7,9-10H2,1H3
InChIKeyGTRZWSMELWPTBX-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.91
Rot. Bonds4

About 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile

3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile (PubChem CID 114425849) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile
PubChem CID114425849
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile
SMILESCCC1CCNC(CC(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C16H20N2O/c1-2-12-6-7-18-15(9-12)10-16(19)14-5-3-4-13(8-14)11-17/h3-5,8,12,15,18H,2,6-7,9-10H2,1H3
InChIKeyGTRZWSMELWPTBX-UHFFFAOYSA-N
XLogP2.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone
CID 114425770
2-(4-ethylpiperidin-2-yl)-1-(4-propoxyphenyl)ethanone
CID 114425653
1-(4-ethylphenyl)-2-(4-ethylpiperidin-2-yl)ethanone
CID 114425722
2-(4-ethylpiperidin-2-yl)-1-pyridin-4-ylethanone
CID 114425730
3-(2-morpholin-3-ylacetyl)benzonitrile
CID 81467194
1-(4-ethoxyphenyl)-2-(4-ethylpiperidin-2-yl)ethanone
CID 114425688
2-(4-ethylpiperidin-2-yl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 114425650
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(3-oxopentanoyl)benzonitrile
CID 63990730
1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone
CID 114425694
3-(3-methylbutanoyl)benzonitrile
CID 58853951

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile?
The IUPAC name of 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile (CID 114425849) is 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile?
The canonical SMILES for 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile is CCC1CCNC(CC(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile?
The InChIKey is GTRZWSMELWPTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-12-6-7-18-15(9-12)10-16(19)14-5-3-4-13(8-14)11-17/h3-5,8,12,15,18H,2,6-7,9-10H2,1H3.
What are the key properties of 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile?
3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperidin-2-yl)acetyl]benzonitrile is sourced from PubChem (CID 114425849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).