1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one

C₂₀H₂₂N₂O₃ — CID 112507736

About 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one

1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one (PubChem CID 112507736) has the molecular formula C₂₀H₂₂N₂O₃ and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
• PubChem CID: 112507736
• Molecular Formula: C₂₀H₂₂N₂O₃
• Molecular Weight: 338.41 g/mol
• Exact Mass: 338.16
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
• SMILES: O=C(CCOc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1
• InChI: InChI=1S/C20H22N2O3/c23-19(11-16-25-18-9-5-2-6-10-18)21-12-14-22(15-13-21)20(24)17-7-3-1-4-8-17/h1-10H,11-16H2
• InChIKey: VDUDYBCPZOSFKO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.41
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one (CID 112507736) is 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one?

The InChIKey is VDUDYBCPZOSFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(11-16-25-18-9-5-2-6-10-18)21-12-14-22(15-13-21)20(24)17-7-3-1-4-8-17/h1-10H,11-16H2.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one?

1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one has a molecular weight of 338.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one is sourced from PubChem (CID 112507736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112507736 — identifiers, structure, computed properties (public domain)

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