3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine

C18H20N2O2 — CID 2857326

IUPAC3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
SMILESc1cncc(C2CCCCN2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O2/c1-2-9-20(16(5-1)15-4-3-8-19-11-15)12-14-6-7-17-18(10-14)22-13-21-17/h3-4,6-8,10-11,16H,1-2,5,9,12-13H2
InChIKeyCMRZIZXFAXBMRS-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.54
Rot. Bonds3

About 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine

3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine (PubChem CID 2857326) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
PubChem CID2857326
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
SMILESc1cncc(C2CCCCN2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O2/c1-2-9-20(16(5-1)15-4-3-8-19-11-15)12-14-6-7-17-18(10-14)22-13-21-17/h3-4,6-8,10-11,16H,1-2,5,9,12-13H2
InChIKeyCMRZIZXFAXBMRS-UHFFFAOYSA-N
XLogP3.54
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine (CID 2857326) is 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine is c1cncc(C2CCCCN2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine?
The InChIKey is CMRZIZXFAXBMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-9-20(16(5-1)15-4-3-8-19-11-15)12-14-6-7-17-18(10-14)22-13-21-17/h3-4,6-8,10-11,16H,1-2,5,9,12-13H2.
What are the key properties of 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine?
3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine has a molecular weight of 296.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine is sourced from PubChem (CID 2857326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).