3-methyl-1-piperazin-1-ylbutan-2-one

C9H18N2O — CID 20596586

IUPAC3-methyl-1-piperazin-1-ylbutan-2-one
SMILESCC(C)C(=O)CN1CCNCC1
InChIInChI=1S/C9H18N2O/c1-8(2)9(12)7-11-5-3-10-4-6-11/h8,10H,3-7H2,1-2H3
InChIKeyLUSGUHQOJVBJPA-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.12
Rot. Bonds3

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

3-methyl-1-piperazin-1-ylbutan-2-one (PubChem CID 20596586) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-methyl-1-piperazin-1-ylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-piperazin-1-ylbutan-2-one
PubChem CID20596586
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-methyl-1-piperazin-1-ylbutan-2-one
SMILESCC(C)C(=O)CN1CCNCC1
InChIInChI=1S/C9H18N2O/c1-8(2)9(12)7-11-5-3-10-4-6-11/h8,10H,3-7H2,1-2H3
InChIKeyLUSGUHQOJVBJPA-UHFFFAOYSA-N
XLogP0.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylbutyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 49853580
1-[4-(2-Fluoroethyl)piperazin-1-yl]-3-methylbutan-2-one
CID 124169125
1-Cyclopropyl-2-(piperazin-1-yl)ethan-1-one
CID 2758012
3,3-Dimethyl-1-piperazin-1-YL-butan-2-one
CID 16769368
3-Piperazin-1-ylbutan-2-one
CID 16770120
4-Methyl-1-piperazin-1-ylpentan-3-one
CID 20596589
2-Methyl-1-(1-propan-2-ylpiperazin-2-yl)propan-1-one
CID 20737874
1-[4-(2-Aminoethyl)piperazin-1-yl]propan-2-one
CID 20796062
3-Methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one
CID 20796063
1-(1-Methylpiperazin-1-ium-1-yl)propan-2-one
CID 20802819
4-Piperazin-1-yl-butan-2-one
CID 20802879
1-(1,1-Dimethylpiperazin-1-ium-2-yl)ethanone iodide
CID 22405168

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperazin-1-ylbutan-2-one?
The IUPAC name of 3-methyl-1-piperazin-1-ylbutan-2-one (CID 20596586) is 3-methyl-1-piperazin-1-ylbutan-2-one.
What is the SMILES notation for 3-methyl-1-piperazin-1-ylbutan-2-one?
The canonical SMILES for 3-methyl-1-piperazin-1-ylbutan-2-one is CC(C)C(=O)CN1CCNCC1.
What is the InChIKey of 3-methyl-1-piperazin-1-ylbutan-2-one?
The InChIKey is LUSGUHQOJVBJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-8(2)9(12)7-11-5-3-10-4-6-11/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-piperazin-1-ylbutan-2-one?
3-methyl-1-piperazin-1-ylbutan-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperazin-1-ylbutan-2-one is sourced from PubChem (CID 20596586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).