1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine

C26H39N5 — CID 11661752

IUPAC1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine
SMILESCc1cccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)c1
InChIInChI=1S/C26H39N5/c1-24-9-8-10-25(23-24)30-19-15-28(16-20-30)13-6-2-3-7-14-29-17-21-31(22-18-29)26-11-4-5-12-27-26/h4-5,8-12,23H,2-3,6-7,13-22H2,1H3
InChIKeyGXAJAEYMTGMWDK-UHFFFAOYSA-N
MW421.63 g/mol
LogP3.89
Rot. Bonds9

About 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine

1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine (PubChem CID 11661752) has the molecular formula C26H39N5 and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine
PubChem CID11661752
Molecular FormulaC26H39N5
Molecular Weight421.63 g/mol
Exact Mass421.32
IUPAC Name1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine
SMILESCc1cccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)c1
InChIInChI=1S/C26H39N5/c1-24-9-8-10-25(23-24)30-19-15-28(16-20-30)13-6-2-3-7-14-29-17-21-31(22-18-29)26-11-4-5-12-27-26/h4-5,8-12,23H,2-3,6-7,13-22H2,1H3
InChIKeyGXAJAEYMTGMWDK-UHFFFAOYSA-N
XLogP3.89
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine?
The IUPAC name of 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine (CID 11661752) is 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine.
What is the SMILES notation for 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine?
The canonical SMILES for 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine is Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine?
The InChIKey is GXAJAEYMTGMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5/c1-24-9-8-10-25(23-24)30-19-15-28(16-20-30)13-6-2-3-7-14-29-17-21-31(22-18-29)26-11-4-5-12-27-26/h4-5,8-12,23H,2-3,6-7,13-22H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine?
1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine has a molecular weight of 421.63 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine is sourced from PubChem (CID 11661752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).