3-methyl-1-piperazin-1-ylbutan-1-one

C9H18N2O — CID 3862879

IUPAC3-methyl-1-piperazin-1-ylbutan-1-one
SMILESCC(C)CC(=O)N1CCNCC1
InChIInChI=1S/C9H18N2O/c1-8(2)7-9(12)11-5-3-10-4-6-11/h8,10H,3-7H2,1-2H3
InChIKeyOHUHHACSCXRQJS-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.46
Rot. Bonds2

About 3-methyl-1-piperazin-1-ylbutan-1-one

3-methyl-1-piperazin-1-ylbutan-1-one (PubChem CID 3862879) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-methyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-piperazin-1-ylbutan-1-one
PubChem CID3862879
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-methyl-1-piperazin-1-ylbutan-1-one
SMILESCC(C)CC(=O)N1CCNCC1
InChIInChI=1S/C9H18N2O/c1-8(2)7-9(12)11-5-3-10-4-6-11/h8,10H,3-7H2,1-2H3
InChIKeyOHUHHACSCXRQJS-UHFFFAOYSA-N
XLogP0.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 3-methyl-1-piperazin-1-ylbutan-1-one (CID 3862879) is 3-methyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 3-methyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 3-methyl-1-piperazin-1-ylbutan-1-one is CC(C)CC(=O)N1CCNCC1.
What is the InChIKey of 3-methyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is OHUHHACSCXRQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-8(2)7-9(12)11-5-3-10-4-6-11/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-piperazin-1-ylbutan-1-one?
3-methyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 170.26 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 3862879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).