3-Methoxy-4-(4-piperidinyloxy)benzonitrile

C13H16N2O2 — CID 24208869

IUPAC3-methoxy-4-piperidin-4-yloxybenzonitrile
SMILESCOC1=C(C=CC(=C1)C#N)OC2CCNCC2
InChIInChI=1S/C13H16N2O2/c1-16-13-8-10(9-14)2-3-12(13)17-11-4-6-15-7-5-11/h2-3,8,11,15H,4-7H2,1H3
InChIKeyIYJWLXVYDNCWEN-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.70
Rot. Bonds3

About 3-Methoxy-4-(4-piperidinyloxy)benzonitrile

3-Methoxy-4-(4-piperidinyloxy)benzonitrile (PubChem CID 24208869) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-methoxy-4-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name3-Methoxy-4-(4-piperidinyloxy)benzonitrile
PubChem CID24208869
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-methoxy-4-piperidin-4-yloxybenzonitrile
SMILESCOC1=C(C=CC(=C1)C#N)OC2CCNCC2
InChIInChI=1S/C13H16N2O2/c1-16-13-8-10(9-14)2-3-12(13)17-11-4-6-15-7-5-11/h2-3,8,11,15H,4-7H2,1H3
InChIKeyIYJWLXVYDNCWEN-UHFFFAOYSA-N
XLogP1.70
TPSA54.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity280

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-Methoxy-4-(4-piperidinyloxy)benzonitrile?
The IUPAC name of 3-Methoxy-4-(4-piperidinyloxy)benzonitrile (CID 24208869) is 3-methoxy-4-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 3-Methoxy-4-(4-piperidinyloxy)benzonitrile?
The canonical SMILES for 3-Methoxy-4-(4-piperidinyloxy)benzonitrile is COC1=C(C=CC(=C1)C#N)OC2CCNCC2.
What is the InChIKey of 3-Methoxy-4-(4-piperidinyloxy)benzonitrile?
The InChIKey is IYJWLXVYDNCWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-16-13-8-10(9-14)2-3-12(13)17-11-4-6-15-7-5-11/h2-3,8,11,15H,4-7H2,1H3.
What are the key properties of 3-Methoxy-4-(4-piperidinyloxy)benzonitrile?
3-Methoxy-4-(4-piperidinyloxy)benzonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methoxy-4-(4-piperidinyloxy)benzonitrile is sourced from PubChem (CID 24208869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).