3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane

C19H29N3 — CID 117482515

IUPAC3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESc1cc(C2CN3CCC2CC3)ccc1CCN1CCNCC1
InChIInChI=1S/C19H29N3/c1-3-17(19-15-22-11-6-18(19)7-12-22)4-2-16(1)5-10-21-13-8-20-9-14-21/h1-4,18-20H,5-15H2
InChIKeyKMURVLHHFNYQSQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.94
Rot. Bonds4

About 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane

3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 117482515) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane
PubChem CID117482515
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESc1cc(C2CN3CCC2CC3)ccc1CCN1CCNCC1
InChIInChI=1S/C19H29N3/c1-3-17(19-15-22-11-6-18(19)7-12-22)4-2-16(1)5-10-21-13-8-20-9-14-21/h1-4,18-20H,5-15H2
InChIKeyKMURVLHHFNYQSQ-UHFFFAOYSA-N
XLogP1.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol
CID 117365842
N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336862
O-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336860
2-[4-(2-piperazin-1-ylethyl)phenyl]ethanol
CID 84797085
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine
CID 117368538
1-[2-[4-(difluoromethyl)phenyl]ethyl]piperazine
CID 84701965
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-[4-(2-methoxypropan-2-yl)phenyl]ethyl]piperazine
CID 117411194
4-(2-piperazin-1-ylethyl)benzamide
CID 84696960
1-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]piperazine
CID 117389286

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane (CID 117482515) is 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane is c1cc(C2CN3CCC2CC3)ccc1CCN1CCNCC1.
What is the InChIKey of 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is KMURVLHHFNYQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3/c1-3-17(19-15-22-11-6-18(19)7-12-22)4-2-16(1)5-10-21-13-8-20-9-14-21/h1-4,18-20H,5-15H2.
What are the key properties of 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane?
3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 299.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 117482515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).