1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone

C₂₁H₂₇N₃O₂ — CID 155522957

About 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone

1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone (PubChem CID 155522957) has the molecular formula C₂₁H₂₇N₃O₂ and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
• PubChem CID: 155522957
• Molecular Formula: C₂₁H₂₇N₃O₂
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
• SMILES: CC(=O)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
• InChI: InChI=1S/C21H27N3O2/c1-18(25)19-7-9-20(10-8-19)26-17-5-4-12-23-13-15-24(16-14-23)21-6-2-3-11-22-21/h2-3,6-11H,4-5,12-17H2,1H3
• InChIKey: TZUFFBQTTYRULM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?

The IUPAC name of 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone (CID 155522957) is 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1.

What is the InChIKey of 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?

The InChIKey is TZUFFBQTTYRULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-18(25)19-7-9-20(10-8-19)26-17-5-4-12-23-13-15-24(16-14-23)21-6-2-3-11-22-21/h2-3,6-11H,4-5,12-17H2,1H3.

What are the key properties of 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?

1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone is sourced from PubChem (CID 155522957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155522957 — identifiers, structure, computed properties (public domain)

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