1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine

C15H33N5 — CID 67742529

IUPAC1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine
SMILESC1CCNCC1.C1CN2CCN1CC2.C1CNCCN1
InChIInChI=1S/C6H12N2.C5H11N.C4H10N2/c1-2-8-5-3-7(1)4-6-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1/h1-6H2;6H,1-5H2;5-6H,1-4H2
InChIKeyHKPODOYFDXBVLR-UHFFFAOYSA-N
MW283.46 g/mol
LogP-0.44
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine

1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine (PubChem CID 67742529) has the molecular formula C15H33N5 and a molecular weight of 283.46 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine
PubChem CID67742529
Molecular FormulaC15H33N5
Molecular Weight283.46 g/mol
Exact Mass283.27
IUPAC Name1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine
SMILESC1CCNCC1.C1CN2CCN1CC2.C1CNCCN1
InChIInChI=1S/C6H12N2.C5H11N.C4H10N2/c1-2-8-5-3-7(1)4-6-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1/h1-6H2;6H,1-5H2;5-6H,1-4H2
InChIKeyHKPODOYFDXBVLR-UHFFFAOYSA-N
XLogP-0.44
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine (CID 67742529) is 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine is C1CCNCC1.C1CN2CCN1CC2.C1CNCCN1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine?
The InChIKey is HKPODOYFDXBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C5H11N.C4H10N2/c1-2-8-5-3-7(1)4-6-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1/h1-6H2;6H,1-5H2;5-6H,1-4H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine?
1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine has a molecular weight of 283.46 g/mol, XLogP of -0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;piperazine;piperidine is sourced from PubChem (CID 67742529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).