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

C29H35ClN2O2 — CID 25158433

IUPAC1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C29H35ClN2O2/c1-33-28-12-6-8-24(22-28)14-15-25-9-2-3-13-29(25)34-21-5-4-16-31-17-19-32(20-18-31)27-11-7-10-26(30)23-27/h2-3,6-13,22-23H,4-5,14-21H2,1H3
InChIKeyRZUCSONCZIYHQH-UHFFFAOYSA-N
MW479.06 g/mol
LogP6.11
Rot. Bonds11

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

1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine (PubChem CID 25158433) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine
PubChem CID25158433
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC Name1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C29H35ClN2O2/c1-33-28-12-6-8-24(22-28)14-15-25-9-2-3-13-29(25)34-21-5-4-16-31-17-19-32(20-18-31)27-11-7-10-26(30)23-27/h2-3,6-13,22-23H,4-5,14-21H2,1H3
InChIKeyRZUCSONCZIYHQH-UHFFFAOYSA-N
XLogP6.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 56.11
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-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine (CID 25158433) is 1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine is COc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine?
The InChIKey is RZUCSONCZIYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O2/c1-33-28-12-6-8-24(22-28)14-15-25-9-2-3-13-29(25)34-21-5-4-16-31-17-19-32(20-18-31)27-11-7-10-26(30)23-27/h2-3,6-13,22-23H,4-5,14-21H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine?
1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine has a molecular weight of 479.06 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazine is sourced from PubChem (CID 25158433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).