2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile

C16H22N2O2 — CID 107392613

IUPAC2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile
SMILESCOC1(C)CCCN(CCOc2ccccc2C#N)C1
InChIInChI=1S/C16H22N2O2/c1-16(19-2)8-5-9-18(13-16)10-11-20-15-7-4-3-6-14(15)12-17/h3-4,6-7H,5,8-11,13H2,1-2H3
InChIKeyZKNDPNNGRAZLRG-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.44
Rot. Bonds5

About 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile

2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile (PubChem CID 107392613) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile
PubChem CID107392613
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile
SMILESCOC1(C)CCCN(CCOc2ccccc2C#N)C1
InChIInChI=1S/C16H22N2O2/c1-16(19-2)8-5-9-18(13-16)10-11-20-15-7-4-3-6-14(15)12-17/h3-4,6-7H,5,8-11,13H2,1-2H3
InChIKeyZKNDPNNGRAZLRG-UHFFFAOYSA-N
XLogP2.44
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile (CID 107392613) is 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile is COC1(C)CCCN(CCOc2ccccc2C#N)C1.
What is the InChIKey of 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile?
The InChIKey is ZKNDPNNGRAZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(19-2)8-5-9-18(13-16)10-11-20-15-7-4-3-6-14(15)12-17/h3-4,6-7H,5,8-11,13H2,1-2H3.
What are the key properties of 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile?
2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 107392613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).