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

C15H29N3 — CID 70995671

IUPAC3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C15H29N3/c1-15(2,3)18-10-8-17(9-11-18)14-12-16-6-4-13(14)5-7-16/h13-14H,4-12H2,1-3H3
InChIKeyDZFKHRKEVCEZGE-UHFFFAOYSA-N
MW251.42 g/mol
LogP1.50
Rot. Bonds1

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

3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 70995671) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID70995671
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C15H29N3/c1-15(2,3)18-10-8-17(9-11-18)14-12-16-6-4-13(14)5-7-16/h13-14H,4-12H2,1-3H3
InChIKeyDZFKHRKEVCEZGE-UHFFFAOYSA-N
XLogP1.50
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Azabicyclo[2.2.2]octane;2-methyl-1,4-diazabicyclo[2.2.2]octane
CID 19351690
3-(Piperazin-1-yl)-1-azabicyclo[2.2.2]octane
CID 22120228
(3S)-3-(1-piperazinyl)-1-azabicyclo[2.2.2]octane
CID 51629929
(3R)-3-piperazin-1-yl-1-azabicyclo[2.2.2]octane
CID 51629931
N,N-dipropyl-1-azabicyclo[2.2.2]octan-3-amine
CID 53831323
3-(1-Azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane
CID 54149094
N,N-dimethyl-1-azabicyclo[2.2.2]octan-3-amine
CID 54431570
N-ethyl-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 54544728
2-(Piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 57219913
2,5-Ditert-butyl-2,5-diazabicyclo[2.2.2]octane
CID 57758383
3-(4-Methanidylpiperazin-4-ium-1-yl)-1-azabicyclo[2.2.2]octane
CID 57848282
2-Tert-butyl-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 57910909

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane (CID 70995671) is 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane is CC(C)(C)N1CCN(C2CN3CCC2CC3)CC1.
What is the InChIKey of 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is DZFKHRKEVCEZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-15(2,3)18-10-8-17(9-11-18)14-12-16-6-4-13(14)5-7-16/h13-14H,4-12H2,1-3H3.
What are the key properties of 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 251.42 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70995671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).