4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile

C17H22N2O — CID 114593200

IUPAC4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile
SMILESCC1CC(C)C(C)N(C(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H22N2O/c1-12-8-13(2)14(3)19(11-12)17(20)9-15-4-6-16(10-18)7-5-15/h4-7,12-14H,8-9,11H2,1-3H3
InChIKeyURNWWPWKOPZNLU-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.99
Rot. Bonds2

About 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile

4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile (PubChem CID 114593200) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile
PubChem CID114593200
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile
SMILESCC1CC(C)C(C)N(C(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H22N2O/c1-12-8-13(2)14(3)19(11-12)17(20)9-15-4-6-16(10-18)7-5-15/h4-7,12-14H,8-9,11H2,1-3H3
InChIKeyURNWWPWKOPZNLU-UHFFFAOYSA-N
XLogP2.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile (CID 114593200) is 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile is CC1CC(C)C(C)N(C(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile?
The InChIKey is URNWWPWKOPZNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-12-8-13(2)14(3)19(11-12)17(20)9-15-4-6-16(10-18)7-5-15/h4-7,12-14H,8-9,11H2,1-3H3.
What are the key properties of 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile?
4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 114593200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).