3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one

C28H37ClN4O5 — CID 58576631

About 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576631) has the molecular formula C28H37ClN4O5 and a molecular weight of 545.08 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 58576631
• Molecular Formula: C28H37ClN4O5
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.25
• IUPAC Name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
• SMILES: CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H37ClN4O5/c1-21(2)20-37-27-19-25(7-8-26(27)33(35)36)38-24-9-13-32(14-10-24)28(34)11-12-30-15-17-31(18-16-30)23-5-3-22(29)4-6-23/h3-8,19,21,24H,9-18,20H2,1-2H3
• InChIKey: DVHYTCBKMGUXLC-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 88.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (CID 58576631) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The InChIKey is DVHYTCBKMGUXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O5/c1-21(2)20-37-27-19-25(7-8-26(27)33(35)36)38-24-9-13-32(14-10-24)28(34)11-12-30-15-17-31(18-16-30)23-5-3-22(29)4-6-23/h3-8,19,21,24H,9-18,20H2,1-2H3.

What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 545.08 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).