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

C25H52N6O — CID 135175147

IUPAC1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine
SMILESCN1CCN(CCCCCCOCCN2CCN(CCCN3CCN(C)CC3)CC2)CC1
InChIInChI=1S/C25H52N6O/c1-26-11-15-28(16-12-26)8-5-3-4-6-24-32-25-23-31-21-19-30(20-22-31)10-7-9-29-17-13-27(2)14-18-29/h3-25H2,1-2H3
InChIKeyDVYJWKYRCWGTKO-UHFFFAOYSA-N
MW452.73 g/mol
LogP1.07
Rot. Bonds14

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

1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine (PubChem CID 135175147) has the molecular formula C25H52N6O and a molecular weight of 452.73 g/mol. Its IUPAC name is 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine
PubChem CID135175147
Molecular FormulaC25H52N6O
Molecular Weight452.73 g/mol
Exact Mass452.42
IUPAC Name1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine
SMILESCN1CCN(CCCCCCOCCN2CCN(CCCN3CCN(C)CC3)CC2)CC1
InChIInChI=1S/C25H52N6O/c1-26-11-15-28(16-12-26)8-5-3-4-6-24-32-25-23-31-21-19-30(20-22-31)10-7-9-29-17-13-27(2)14-18-29/h3-25H2,1-2H3
InChIKeyDVYJWKYRCWGTKO-UHFFFAOYSA-N
XLogP1.07
TPSA28.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.73
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?
The IUPAC name of 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine (CID 135175147) is 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine is CN1CCN(CCCCCCOCCN2CCN(CCCN3CCN(C)CC3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?
The InChIKey is DVYJWKYRCWGTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N6O/c1-26-11-15-28(16-12-26)8-5-3-4-6-24-32-25-23-31-21-19-30(20-22-31)10-7-9-29-17-13-27(2)14-18-29/h3-25H2,1-2H3.
What are the key properties of 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?
1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine has a molecular weight of 452.73 g/mol, XLogP of 1.07, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine is sourced from PubChem (CID 135175147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).