2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine

C36H74N8O3 — CID 139545989

About 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine

2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine (PubChem CID 139545989) has the molecular formula C36H74N8O3 and a molecular weight of 667.04 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine.

Molecular Properties

• Compound Name: 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine
• PubChem CID: 139545989
• Molecular Formula: C36H74N8O3
• Molecular Weight: 667.04 g/mol
• Exact Mass: 666.59
• IUPAC Name: 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine
• SMILES: COCCN1CCN(CCCOCC2CN(CCCN3CCN(CCOCCCCCCN4CCN(C)CC4)CC3)CCN2C)CC1
• InChI: InChI=1S/C36H74N8O3/c1-37-14-17-39(18-15-37)10-6-4-5-7-30-46-33-29-43-26-20-40(21-27-43)11-8-12-44-19-16-38(2)36(34-44)35-47-31-9-13-41-22-24-42(25-23-41)28-32-45-3/h36H,4-35H2,1-3H3
• InChIKey: DTBITNCHHKHLPW-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 53.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.04
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?

The IUPAC name of 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine (CID 139545989) is 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine.

What is the SMILES notation for 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?

The canonical SMILES for 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine is COCCN1CCN(CCCOCC2CN(CCCN3CCN(CCOCCCCCCN4CCN(C)CC4)CC3)CCN2C)CC1.

What is the InChIKey of 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?

The InChIKey is DTBITNCHHKHLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N8O3/c1-37-14-17-39(18-15-37)10-6-4-5-7-30-46-33-29-43-26-20-40(21-27-43)11-8-12-44-19-16-38(2)36(34-44)35-47-31-9-13-41-22-24-42(25-23-41)28-32-45-3/h36H,4-35H2,1-3H3.

What are the key properties of 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?

2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine has a molecular weight of 667.04 g/mol, XLogP of 1.11, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine is sourced from PubChem (CID 139545989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).