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

C13H25N3 — CID 70997014

IUPAC3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCCN1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C13H25N3/c1-2-14-7-9-16(10-8-14)13-11-15-5-3-12(13)4-6-15/h12-13H,2-11H2,1H3
InChIKeyXNWTZFVFKURVBZ-UHFFFAOYSA-N
MW223.36 g/mol
LogP0.72
Rot. Bonds2

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

3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 70997014) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID70997014
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCCN1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C13H25N3/c1-2-14-7-9-16(10-8-14)13-11-15-5-3-12(13)4-6-15/h12-13H,2-11H2,1H3
InChIKeyXNWTZFVFKURVBZ-UHFFFAOYSA-N
XLogP0.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane (CID 70997014) is 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane is CCN1CCN(C2CN3CCC2CC3)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is XNWTZFVFKURVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-2-14-7-9-16(10-8-14)13-11-15-5-3-12(13)4-6-15/h12-13H,2-11H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 223.36 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70997014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).