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

C27H31ClN2O2 — CID 25156688

IUPAC1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C27H31ClN2O2/c1-31-26-10-4-6-22(20-26)12-13-23-7-2-3-11-27(23)32-19-18-29-14-16-30(17-15-29)25-9-5-8-24(28)21-25/h2-11,20-21H,12-19H2,1H3
InChIKeyWJOBMOSDDUOLKK-UHFFFAOYSA-N
MW451.01 g/mol
LogP5.33
Rot. Bonds9

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

1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine (PubChem CID 25156688) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine
PubChem CID25156688
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C27H31ClN2O2/c1-31-26-10-4-6-22(20-26)12-13-23-7-2-3-11-27(23)32-19-18-29-14-16-30(17-15-29)25-9-5-8-24(28)21-25/h2-11,20-21H,12-19H2,1H3
InChIKeyWJOBMOSDDUOLKK-UHFFFAOYSA-N
XLogP5.33
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine (CID 25156688) is 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine is COc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine?
The InChIKey is WJOBMOSDDUOLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O2/c1-31-26-10-4-6-22(20-26)12-13-23-7-2-3-11-27(23)32-19-18-29-14-16-30(17-15-29)25-9-5-8-24(28)21-25/h2-11,20-21H,12-19H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine?
1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine has a molecular weight of 451.01 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine is sourced from PubChem (CID 25156688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).