1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one

C11H20N2O — CID 79658391

IUPAC1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CN(C)CCN1C
InChIInChI=1S/C11H20N2O/c1-9(2)7-11(14)10-8-12(3)5-6-13(10)4/h10H,1,5-8H2,2-4H3
InChIKeyIRQJOWFZQZUFBZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.77
Rot. Bonds3

About 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one

1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one (PubChem CID 79658391) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one
PubChem CID79658391
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CN(C)CCN1C
InChIInChI=1S/C11H20N2O/c1-9(2)7-11(14)10-8-12(3)5-6-13(10)4/h10H,1,5-8H2,2-4H3
InChIKeyIRQJOWFZQZUFBZ-UHFFFAOYSA-N
XLogP0.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one (CID 79658391) is 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1CN(C)CCN1C.
What is the InChIKey of 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one?
The InChIKey is IRQJOWFZQZUFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-9(2)7-11(14)10-8-12(3)5-6-13(10)4/h10H,1,5-8H2,2-4H3.
What are the key properties of 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one?
1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpiperazin-2-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 79658391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).