3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane

C17H31N3 — CID 155460845

IUPAC3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane
SMILESC1CC(N2CCC(C3CN4CCC3CC4)CC2)CCN1
InChIInChI=1S/C17H31N3/c1-7-18-8-2-16(1)20-11-5-15(6-12-20)17-13-19-9-3-14(17)4-10-19/h14-18H,1-13H2
InChIKeyBBGKNZOIUWPSTO-UHFFFAOYSA-N
MW277.46 g/mol
LogP1.79
Rot. Bonds2

About 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane

3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 155460845) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane
PubChem CID155460845
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane
SMILESC1CC(N2CCC(C3CN4CCC3CC4)CC2)CCN1
InChIInChI=1S/C17H31N3/c1-7-18-8-2-16(1)20-11-5-15(6-12-20)17-13-19-9-3-14(17)4-10-19/h14-18H,1-13H2
InChIKeyBBGKNZOIUWPSTO-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane (CID 155460845) is 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane is C1CC(N2CCC(C3CN4CCC3CC4)CC2)CCN1.
What is the InChIKey of 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is BBGKNZOIUWPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-7-18-8-2-16(1)20-11-5-15(6-12-20)17-13-19-9-3-14(17)4-10-19/h14-18H,1-13H2.
What are the key properties of 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane?
3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 277.46 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-piperidin-4-ylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155460845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).