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

C18H27N3 — CID 30327616

IUPAC(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
SMILESc1ccc(CN2CCN([C@@H]3CN4CCC3CC4)CC2)cc1
InChIInChI=1S/C18H27N3/c1-2-4-16(5-3-1)14-20-10-12-21(13-11-20)18-15-19-8-6-17(18)7-9-19/h1-5,17-18H,6-15H2/t18-/m1/s1
InChIKeyJYORXOOKHTUITD-GOSISDBHSA-N
MW285.43 g/mol
LogP1.90
Rot. Bonds3

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

(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 30327616) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID30327616
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
SMILESc1ccc(CN2CCN([C@@H]3CN4CCC3CC4)CC2)cc1
InChIInChI=1S/C18H27N3/c1-2-4-16(5-3-1)14-20-10-12-21(13-11-20)18-15-19-8-6-17(18)7-9-19/h1-5,17-18H,6-15H2/t18-/m1/s1
InChIKeyJYORXOOKHTUITD-GOSISDBHSA-N
XLogP1.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-cyclopropylpiperazine
CID 69195043
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol
CID 82383233
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996804
2-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylic acid
CID 117038247
1-benzyl-4-(2-bicyclo[2.2.1]heptanyl)piperazine;oxalic acid
CID 17385176
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-4-[(3S)-3-fluoropiperidin-4-yl]piperazine
CID 170185695
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
CID 11896886
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane (CID 30327616) is (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane is c1ccc(CN2CCN([C@@H]3CN4CCC3CC4)CC2)cc1.
What is the InChIKey of (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is JYORXOOKHTUITD-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-4-16(5-3-1)14-20-10-12-21(13-11-20)18-15-19-8-6-17(18)7-9-19/h1-5,17-18H,6-15H2/t18-/m1/s1.
What are the key properties of (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane?
(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 285.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 30327616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).