3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile

C17H24N2O — CID 103714071

IUPAC3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
SMILESCC(C)C1CCN(CCOc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H24N2O/c1-14(2)16-6-8-19(9-7-16)10-11-20-17-5-3-4-15(12-17)13-18/h3-5,12,14,16H,6-11H2,1-2H3
InChIKeyTVDLTDXCEUAHRC-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.31
Rot. Bonds5

About 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile

3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile (PubChem CID 103714071) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
PubChem CID103714071
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
SMILESCC(C)C1CCN(CCOc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H24N2O/c1-14(2)16-6-8-19(9-7-16)10-11-20-17-5-3-4-15(12-17)13-18/h3-5,12,14,16H,6-11H2,1-2H3
InChIKeyTVDLTDXCEUAHRC-UHFFFAOYSA-N
XLogP3.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
(2S)-2-[1-[2-(3-cyanophenoxy)ethyl]piperidin-4-yl]-2-hydroxyacetamide
CID 129489911
3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile
CID 79084884
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
1-[2-(3-ethoxyphenoxy)ethyl]piperidine-4-carbonitrile
CID 39373253
3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 95285974
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115611866
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile (CID 103714071) is 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile is CC(C)C1CCN(CCOc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile?
The InChIKey is TVDLTDXCEUAHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14(2)16-6-8-19(9-7-16)10-11-20-17-5-3-4-15(12-17)13-18/h3-5,12,14,16H,6-11H2,1-2H3.
What are the key properties of 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile?
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 103714071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).