3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one

C12H22N2O — CID 158051131

IUPAC3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one
SMILESC=C1C(=O)N(C(C)C)CCN1CC(C)C
InChIInChI=1S/C12H22N2O/c1-9(2)8-13-6-7-14(10(3)4)12(15)11(13)5/h9-10H,5-8H2,1-4H3
InChIKeyPNMIXYJZLXFRSB-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.71
Rot. Bonds3

About 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one

3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one (PubChem CID 158051131) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one
PubChem CID158051131
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one
SMILESC=C1C(=O)N(C(C)C)CCN1CC(C)C
InChIInChI=1S/C12H22N2O/c1-9(2)8-13-6-7-14(10(3)4)12(15)11(13)5/h9-10H,5-8H2,1-4H3
InChIKeyPNMIXYJZLXFRSB-UHFFFAOYSA-N
XLogP1.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-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 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one (CID 158051131) is 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one is C=C1C(=O)N(C(C)C)CCN1CC(C)C.
What is the InChIKey of 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one?
The InChIKey is PNMIXYJZLXFRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-9(2)8-13-6-7-14(10(3)4)12(15)11(13)5/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one?
3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one has a molecular weight of 210.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4-(2-methylpropyl)-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 158051131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).