3-piperazin-1-ylbutan-2-one

C8H16N2O — CID 16770120

IUPAC3-piperazin-1-ylbutan-2-one
SMILESCC(=O)C(C)N1CCNCC1
InChIInChI=1S/C8H16N2O/c1-7(8(2)11)10-5-3-9-4-6-10/h7,9H,3-6H2,1-2H3
InChIKeyKBTMLASCAJQQFB-UHFFFAOYSA-N
MW156.23 g/mol
LogP-0.13
Rot. Bonds2

About 3-piperazin-1-ylbutan-2-one

3-piperazin-1-ylbutan-2-one (PubChem CID 16770120) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-piperazin-1-ylbutan-2-one.

Molecular Properties

Compound Name3-piperazin-1-ylbutan-2-one
PubChem CID16770120
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name3-piperazin-1-ylbutan-2-one
SMILESCC(=O)C(C)N1CCNCC1
InChIInChI=1S/C8H16N2O/c1-7(8(2)11)10-5-3-9-4-6-10/h7,9H,3-6H2,1-2H3
InChIKeyKBTMLASCAJQQFB-UHFFFAOYSA-N
XLogP-0.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylbutan-2-one?
The IUPAC name of 3-piperazin-1-ylbutan-2-one (CID 16770120) is 3-piperazin-1-ylbutan-2-one.
What is the SMILES notation for 3-piperazin-1-ylbutan-2-one?
The canonical SMILES for 3-piperazin-1-ylbutan-2-one is CC(=O)C(C)N1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylbutan-2-one?
The InChIKey is KBTMLASCAJQQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7(8(2)11)10-5-3-9-4-6-10/h7,9H,3-6H2,1-2H3.
What are the key properties of 3-piperazin-1-ylbutan-2-one?
3-piperazin-1-ylbutan-2-one has a molecular weight of 156.23 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylbutan-2-one is sourced from PubChem (CID 16770120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).