4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine

C37H76N6O5 — CID 146605984

IUPAC4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine
SMILESCOCCCCCCCN1CCN(C)C(C2CN(CCOCCCCOC)CC(C3CN(CCCOCCCOC)CCN3C)N2C)C1
InChIInChI=1S/C37H76N6O5/c1-38-18-20-41(16-10-8-7-9-11-23-44-4)30-34(38)36-32-43(22-29-48-26-13-12-24-45-5)33-37(40(36)3)35-31-42(21-19-39(35)2)17-14-27-47-28-15-25-46-6/h34-37H,7-33H2,1-6H3
InChIKeyBFWNDPILRQIXPJ-UHFFFAOYSA-N
MW685.05 g/mol
LogP2.69
Rot. Bonds26

About 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine

4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine (PubChem CID 146605984) has the molecular formula C37H76N6O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine.

Molecular Properties

Compound Name4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine
PubChem CID146605984
Molecular FormulaC37H76N6O5
Molecular Weight685.05 g/mol
Exact Mass684.59
IUPAC Name4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine
SMILESCOCCCCCCCN1CCN(C)C(C2CN(CCOCCCCOC)CC(C3CN(CCCOCCCOC)CCN3C)N2C)C1
InChIInChI=1S/C37H76N6O5/c1-38-18-20-41(16-10-8-7-9-11-23-44-4)30-34(38)36-32-43(22-29-48-26-13-12-24-45-5)33-37(40(36)3)35-31-42(21-19-39(35)2)17-14-27-47-28-15-25-46-6/h34-37H,7-33H2,1-6H3
InChIKeyBFWNDPILRQIXPJ-UHFFFAOYSA-N
XLogP2.69
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine?
The IUPAC name of 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine (CID 146605984) is 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine.
What is the SMILES notation for 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine?
The canonical SMILES for 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine is COCCCCCCCN1CCN(C)C(C2CN(CCOCCCCOC)CC(C3CN(CCCOCCCOC)CCN3C)N2C)C1.
What is the InChIKey of 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine?
The InChIKey is BFWNDPILRQIXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N6O5/c1-38-18-20-41(16-10-8-7-9-11-23-44-4)30-34(38)36-32-43(22-29-48-26-13-12-24-45-5)33-37(40(36)3)35-31-42(21-19-39(35)2)17-14-27-47-28-15-25-46-6/h34-37H,7-33H2,1-6H3.
What are the key properties of 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine?
4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine has a molecular weight of 685.05 g/mol, XLogP of 2.69, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxybutoxy)ethyl]-2-[4-(7-methoxyheptyl)-1-methylpiperazin-2-yl]-6-[4-[3-(3-methoxypropoxy)propyl]-1-methylpiperazin-2-yl]-1-methylpiperazine is sourced from PubChem (CID 146605984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).