4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol

C34H46N4O3 — CID 143318324

About 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol

4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol (PubChem CID 143318324) has the molecular formula C34H46N4O3 and a molecular weight of 558.77 g/mol. Its IUPAC name is 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol.

Molecular Properties

• Compound Name: 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol
• PubChem CID: 143318324
• Molecular Formula: C34H46N4O3
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.36
• IUPAC Name: 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol
• SMILES: Oc1ccc(C(c2ccc(CCC(O)CN3CCNCC3)cc2)c2ccc(OCCCN3CCNCC3)cc2)cc1
• InChI: InChI=1S/C34H46N4O3/c39-31-12-7-29(8-13-31)34(30-9-14-33(15-10-30)41-25-1-20-37-21-16-35-17-22-37)28-5-2-27(3-6-28)4-11-32(40)26-38-23-18-36-19-24-38/h2-3,5-10,12-15,32,34-36,39-40H,1,4,11,16-26H2
• InChIKey: XRUHHHUNUUKSPP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 80.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol?

The IUPAC name of 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol (CID 143318324) is 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol.

What is the SMILES notation for 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol?

The canonical SMILES for 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol is Oc1ccc(C(c2ccc(CCC(O)CN3CCNCC3)cc2)c2ccc(OCCCN3CCNCC3)cc2)cc1.

What is the InChIKey of 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol?

The InChIKey is XRUHHHUNUUKSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O3/c39-31-12-7-29(8-13-31)34(30-9-14-33(15-10-30)41-25-1-20-37-21-16-35-17-22-37)28-5-2-27(3-6-28)4-11-32(40)26-38-23-18-36-19-24-38/h2-3,5-10,12-15,32,34-36,39-40H,1,4,11,16-26H2.

What are the key properties of 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol?

4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol has a molecular weight of 558.77 g/mol, XLogP of 3.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-hydroxy-4-piperazin-1-ylbutyl)phenyl]-[4-(3-piperazin-1-ylpropoxy)phenyl]methyl]phenol is sourced from PubChem (CID 143318324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).