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

C29H35FN2O2 — CID 25157253

IUPAC1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H35FN2O2/c1-33-28-9-6-7-24(23-28)11-12-25-8-2-3-10-29(25)34-22-5-4-17-31-18-20-32(21-19-31)27-15-13-26(30)14-16-27/h2-3,6-10,13-16,23H,4-5,11-12,17-22H2,1H3
InChIKeyDTCOBDNXWXNEKW-UHFFFAOYSA-N
MW462.61 g/mol
LogP5.60
Rot. Bonds11

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

1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine (PubChem CID 25157253) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine
PubChem CID25157253
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H35FN2O2/c1-33-28-9-6-7-24(23-28)11-12-25-8-2-3-10-29(25)34-22-5-4-17-31-18-20-32(21-19-31)27-15-13-26(30)14-16-27/h2-3,6-10,13-16,23H,4-5,11-12,17-22H2,1H3
InChIKeyDTCOBDNXWXNEKW-UHFFFAOYSA-N
XLogP5.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.60
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-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine (CID 25157253) is 1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine is COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine?
The InChIKey is DTCOBDNXWXNEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-33-28-9-6-7-24(23-28)11-12-25-8-2-3-10-29(25)34-22-5-4-17-31-18-20-32(21-19-31)27-15-13-26(30)14-16-27/h2-3,6-10,13-16,23H,4-5,11-12,17-22H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine?
1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine has a molecular weight of 462.61 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine is sourced from PubChem (CID 25157253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).