1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine

C41H52N4O4 — CID 23661594

About 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine

1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine (PubChem CID 23661594) has the molecular formula C41H52N4O4 and a molecular weight of 664.89 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine
• PubChem CID: 23661594
• Molecular Formula: C41H52N4O4
• Molecular Weight: 664.89 g/mol
• Exact Mass: 664.40
• IUPAC Name: 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine
• SMILES: COc1ccccc1N1CCN(CCc2cccc(OCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
• InChI: InChI=1S/C41H52N4O4/c1-46-40-16-5-3-14-38(40)44-26-22-42(23-27-44)20-18-34-10-7-12-36(32-34)48-30-9-31-49-37-13-8-11-35(33-37)19-21-43-24-28-45(29-25-43)39-15-4-6-17-41(39)47-2/h3-8,10-17,32-33H,9,18-31H2,1-2H3
• InChIKey: MYJTVJZIZDJVKI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 49.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.89
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine?

The IUPAC name of 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine (CID 23661594) is 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine.

What is the SMILES notation for 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine?

The canonical SMILES for 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine is COc1ccccc1N1CCN(CCc2cccc(OCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1.

What is the InChIKey of 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine?

The InChIKey is MYJTVJZIZDJVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O4/c1-46-40-16-5-3-14-38(40)44-26-22-42(23-27-44)20-18-34-10-7-12-36(32-34)48-30-9-31-49-37-13-8-11-35(33-37)19-21-43-24-28-45(29-25-43)39-15-4-6-17-41(39)47-2/h3-8,10-17,32-33H,9,18-31H2,1-2H3.

What are the key properties of 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine?

1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine has a molecular weight of 664.89 g/mol, XLogP of 6.28, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine is sourced from PubChem (CID 23661594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).