4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane

C18H27N3 — CID 117459996

IUPAC4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESc1cc(C23CCN(CC2)CC3)ccc1CN1CCNCC1
InChIInChI=1S/C18H27N3/c1-3-17(18-5-10-20(11-6-18)12-7-18)4-2-16(1)15-21-13-8-19-9-14-21/h1-4,19H,5-15H2
InChIKeyUQAXLRTWHPLYAF-UHFFFAOYSA-N
MW285.44 g/mol
LogP1.83
Rot. Bonds3

About 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane

4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 117459996) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane
PubChem CID117459996
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESc1cc(C23CCN(CC2)CC3)ccc1CN1CCNCC1
InChIInChI=1S/C18H27N3/c1-3-17(18-5-10-20(11-6-18)12-7-18)4-2-16(1)15-21-13-8-19-9-14-21/h1-4,19H,5-15H2
InChIKeyUQAXLRTWHPLYAF-UHFFFAOYSA-N
XLogP1.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-(piperazin-1-ylmethyl)phenyl]-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-[4-(piperazin-1-ylmethyl)phenyl]cyclobutyl]methanamine
CID 117403046
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
2-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117438634
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine
CID 117111656
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
N-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetamide
CID 71111619
1-[[4-[(1-methoxycyclopropyl)methyl]phenyl]methyl]piperazine
CID 117111635
azane;1-benzylpiperazine
CID 174866973
dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)
CID 57372956
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377

Frequently Asked Questions

What is the IUPAC name of 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane (CID 117459996) is 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane is c1cc(C23CCN(CC2)CC3)ccc1CN1CCNCC1.
What is the InChIKey of 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is UQAXLRTWHPLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-3-17(18-5-10-20(11-6-18)12-7-18)4-2-16(1)15-21-13-8-19-9-14-21/h1-4,19H,5-15H2.
What are the key properties of 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane?
4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 285.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 117459996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).