3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine

C14H18N2O — CID 22678484

IUPAC3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine
SMILESC#CC1CCN(Cc2cccnc2OC)CC1
InChIInChI=1S/C14H18N2O/c1-3-12-6-9-16(10-7-12)11-13-5-4-8-15-14(13)17-2/h1,4-5,8,12H,6-7,9-11H2,2H3
InChIKeyQPUBDHNPJTYGIC-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.94
Rot. Bonds3

About 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine

3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine (PubChem CID 22678484) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine.

Molecular Properties

Compound Name3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine
PubChem CID22678484
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine
SMILESC#CC1CCN(Cc2cccnc2OC)CC1
InChIInChI=1S/C14H18N2O/c1-3-12-6-9-16(10-7-12)11-13-5-4-8-15-14(13)17-2/h1,4-5,8,12H,6-7,9-11H2,2H3
InChIKeyQPUBDHNPJTYGIC-UHFFFAOYSA-N
XLogP1.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine?
The IUPAC name of 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine (CID 22678484) is 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine.
What is the SMILES notation for 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine?
The canonical SMILES for 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine is C#CC1CCN(Cc2cccnc2OC)CC1.
What is the InChIKey of 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine?
The InChIKey is QPUBDHNPJTYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-12-6-9-16(10-7-12)11-13-5-4-8-15-14(13)17-2/h1,4-5,8,12H,6-7,9-11H2,2H3.
What are the key properties of 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine?
3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine has a molecular weight of 230.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethynylpiperidin-1-yl)methyl]-2-methoxypyridine is sourced from PubChem (CID 22678484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).