1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one

C12H22N2O — CID 114473656

IUPAC1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)C1CN(C)CCN1C
InChIInChI=1S/C12H22N2O/c1-10(2)5-6-12(15)11-9-13(3)7-8-14(11)4/h11H,1,5-9H2,2-4H3
InChIKeyABBQVYURJANKLM-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.16
Rot. Bonds4

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

1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one (PubChem CID 114473656) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one
PubChem CID114473656
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)C1CN(C)CCN1C
InChIInChI=1S/C12H22N2O/c1-10(2)5-6-12(15)11-9-13(3)7-8-14(11)4/h11H,1,5-9H2,2-4H3
InChIKeyABBQVYURJANKLM-UHFFFAOYSA-N
XLogP1.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.16
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)-4-methylpent-4-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)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one (CID 114473656) is 1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)C1CN(C)CCN1C.
What is the InChIKey of 1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one?
The InChIKey is ABBQVYURJANKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10(2)5-6-12(15)11-9-13(3)7-8-14(11)4/h11H,1,5-9H2,2-4H3.
What are the key properties of 1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one?
1-(1,4-dimethylpiperazin-2-yl)-4-methylpent-4-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.16, 4 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)-4-methylpent-4-en-1-one is sourced from PubChem (CID 114473656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).