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

C28H33ClN2O2 — CID 25155850

IUPAC1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C28H33ClN2O2/c1-32-27-11-4-7-23(21-27)13-14-24-8-2-3-12-28(24)33-20-6-15-30-16-18-31(19-17-30)26-10-5-9-25(29)22-26/h2-5,7-12,21-22H,6,13-20H2,1H3
InChIKeyPDJGHIHQAXZDDF-UHFFFAOYSA-N
MW465.04 g/mol
LogP5.72
Rot. Bonds10

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

1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine (PubChem CID 25155850) has the molecular formula C28H33ClN2O2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine
PubChem CID25155850
Molecular FormulaC28H33ClN2O2
Molecular Weight465.04 g/mol
Exact Mass464.22
IUPAC Name1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C28H33ClN2O2/c1-32-27-11-4-7-23(21-27)13-14-24-8-2-3-12-28(24)33-20-6-15-30-16-18-31(19-17-30)26-10-5-9-25(29)22-26/h2-5,7-12,21-22H,6,13-20H2,1H3
InChIKeyPDJGHIHQAXZDDF-UHFFFAOYSA-N
XLogP5.72
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.72
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-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine (CID 25155850) is 1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine is COc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine?
The InChIKey is PDJGHIHQAXZDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O2/c1-32-27-11-4-7-23(21-27)13-14-24-8-2-3-12-28(24)33-20-6-15-30-16-18-31(19-17-30)26-10-5-9-25(29)22-26/h2-5,7-12,21-22H,6,13-20H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine?
1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine has a molecular weight of 465.04 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazine is sourced from PubChem (CID 25155850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).