1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone

C12H21N3O — CID 82509628

IUPAC1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone
SMILESO=C(C1CN2CCC1CC2)N1CCNCC1
InChIInChI=1S/C12H21N3O/c16-12(15-7-3-13-4-8-15)11-9-14-5-1-10(11)2-6-14/h10-11,13H,1-9H2
InChIKeyOWPXKTKCPJELMU-UHFFFAOYSA-N
MW223.32 g/mol
LogP-0.24
Rot. Bonds1

About 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone

1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone (PubChem CID 82509628) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone
PubChem CID82509628
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone
SMILESO=C(C1CN2CCC1CC2)N1CCNCC1
InChIInChI=1S/C12H21N3O/c16-12(15-7-3-13-4-8-15)11-9-14-5-1-10(11)2-6-14/h10-11,13H,1-9H2
InChIKeyOWPXKTKCPJELMU-UHFFFAOYSA-N
XLogP-0.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone (CID 82509628) is 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone is O=C(C1CN2CCC1CC2)N1CCNCC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone?
The InChIKey is OWPXKTKCPJELMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c16-12(15-7-3-13-4-8-15)11-9-14-5-1-10(11)2-6-14/h10-11,13H,1-9H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone?
1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone has a molecular weight of 223.32 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl(piperazin-1-yl)methanone is sourced from PubChem (CID 82509628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).