4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one

C₁₂H₂₂N₂O — CID 158051132

About 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one

4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one (PubChem CID 158051132) has the molecular formula C₁₂H₂₂N₂O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one
• PubChem CID: 158051132
• Molecular Formula: C₁₂H₂₂N₂O
• Molecular Weight: 210.32 g/mol
• Exact Mass: 210.17
• IUPAC Name: 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one
• SMILES: C=C1C(=O)N(C(C)C)CCN1CCCC
• InChI: InChI=1S/C12H22N2O/c1-5-6-7-13-8-9-14(10(2)3)12(15)11(13)4/h10H,4-9H2,1-3H3
• InChIKey: YEZICCMAKQJNIE-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	210.32
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one?

The IUPAC name of 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one (CID 158051132) is 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one.

What is the SMILES notation for 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one?

The canonical SMILES for 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one is C=C1C(=O)N(C(C)C)CCN1CCCC.

What is the InChIKey of 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one?

The InChIKey is YEZICCMAKQJNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-6-7-13-8-9-14(10(2)3)12(15)11(13)4/h10H,4-9H2,1-3H3.

What are the key properties of 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one?

4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one has a molecular weight of 210.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 158051132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158051132 — identifiers, structure, computed properties (public domain)

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