1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine

C28H33FN2O2 — CID 25156133

IUPAC1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H33FN2O2/c1-32-27-8-4-6-23(22-27)10-11-24-7-2-3-9-28(24)33-21-5-16-30-17-19-31(20-18-30)26-14-12-25(29)13-15-26/h2-4,6-9,12-15,22H,5,10-11,16-21H2,1H3
InChIKeyPGVXQVRAFUTSIL-UHFFFAOYSA-N
MW448.58 g/mol
LogP5.21
Rot. Bonds10

About 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine

1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine (PubChem CID 25156133) has the molecular formula C28H33FN2O2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine
PubChem CID25156133
Molecular FormulaC28H33FN2O2
Molecular Weight448.58 g/mol
Exact Mass448.25
IUPAC Name1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H33FN2O2/c1-32-27-8-4-6-23(22-27)10-11-24-7-2-3-9-28(24)33-21-5-16-30-17-19-31(20-18-30)26-14-12-25(29)13-15-26/h2-4,6-9,12-15,22H,5,10-11,16-21H2,1H3
InChIKeyPGVXQVRAFUTSIL-UHFFFAOYSA-N
XLogP5.21
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine (CID 25156133) is 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine is COc1cccc(CCc2ccccc2OCCCN2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine?
The InChIKey is PGVXQVRAFUTSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O2/c1-32-27-8-4-6-23(22-27)10-11-24-7-2-3-9-28(24)33-21-5-16-30-17-19-31(20-18-30)26-14-12-25(29)13-15-26/h2-4,6-9,12-15,22H,5,10-11,16-21H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine?
1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine has a molecular weight of 448.58 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine is sourced from PubChem (CID 25156133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).