1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine

C30H46N4O — CID 57070335

IUPAC1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine
SMILESCc1cccc(N2CCN(CCCCCCCOc3ccccc3N3CCN(C)CC3)CC2)c1C
InChIInChI=1S/C30H46N4O/c1-26-12-11-14-28(27(26)2)33-23-19-32(20-24-33)16-9-5-4-6-10-25-35-30-15-8-7-13-29(30)34-21-17-31(3)18-22-34/h7-8,11-15H,4-6,9-10,16-25H2,1-3H3
InChIKeyFPVHZUJWRLLYES-UHFFFAOYSA-N
MW478.73 g/mol
LogP5.21
Rot. Bonds11

About 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine

1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine (PubChem CID 57070335) has the molecular formula C30H46N4O and a molecular weight of 478.73 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine
PubChem CID57070335
Molecular FormulaC30H46N4O
Molecular Weight478.73 g/mol
Exact Mass478.37
IUPAC Name1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine
SMILESCc1cccc(N2CCN(CCCCCCCOc3ccccc3N3CCN(C)CC3)CC2)c1C
InChIInChI=1S/C30H46N4O/c1-26-12-11-14-28(27(26)2)33-23-19-32(20-24-33)16-9-5-4-6-10-25-35-30-15-8-7-13-29(30)34-21-17-31(3)18-22-34/h7-8,11-15H,4-6,9-10,16-25H2,1-3H3
InChIKeyFPVHZUJWRLLYES-UHFFFAOYSA-N
XLogP5.21
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 55.21
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-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine (CID 57070335) is 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine is Cc1cccc(N2CCN(CCCCCCCOc3ccccc3N3CCN(C)CC3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine?
The InChIKey is FPVHZUJWRLLYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O/c1-26-12-11-14-28(27(26)2)33-23-19-32(20-24-33)16-9-5-4-6-10-25-35-30-15-8-7-13-29(30)34-21-17-31(3)18-22-34/h7-8,11-15H,4-6,9-10,16-25H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine?
1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine has a molecular weight of 478.73 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine is sourced from PubChem (CID 57070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).