2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one

C₁₉H₂₁N₃O₄ — CID 2970972

About 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one

2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 2970972) has the molecular formula C₁₉H₂₁N₃O₄ and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
• PubChem CID: 2970972
• Molecular Formula: C₁₉H₂₁N₃O₄
• Molecular Weight: 355.39 g/mol
• Exact Mass: 355.15
• IUPAC Name: 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
• SMILES: CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C19H21N3O4/c1-15(26-18-9-7-17(8-10-18)22(24)25)19(23)21-13-11-20(12-14-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3
• InChIKey: XXJSKDGDYGAJDD-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 75.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.39
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?

The IUPAC name of 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 2970972) is 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?

The InChIKey is XXJSKDGDYGAJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-15(26-18-9-7-17(8-10-18)22(24)25)19(23)21-13-11-20(12-14-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3.

What are the key properties of 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?

2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 355.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2970972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2970972 — identifiers, structure, computed properties (public domain)

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