1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine

C23H31ClN2O — CID 21472244

IUPAC1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine
SMILESCCCC(C)(CN1CCN(Cc2ccccc2)CC1)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN2O/c1-3-13-23(2,27-22-11-9-21(24)10-12-22)19-26-16-14-25(15-17-26)18-20-7-5-4-6-8-20/h4-12H,3,13-19H2,1-2H3
InChIKeyZXIYSFVKFCDHLF-UHFFFAOYSA-N
MW386.97 g/mol
LogP5.10
Rot. Bonds8

About 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine

1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine (PubChem CID 21472244) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine
PubChem CID21472244
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC Name1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine
SMILESCCCC(C)(CN1CCN(Cc2ccccc2)CC1)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN2O/c1-3-13-23(2,27-22-11-9-21(24)10-12-22)19-26-16-14-25(15-17-26)18-20-7-5-4-6-8-20/h4-12H,3,13-19H2,1-2H3
InChIKeyZXIYSFVKFCDHLF-UHFFFAOYSA-N
XLogP5.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine?
The IUPAC name of 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine (CID 21472244) is 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine?
The canonical SMILES for 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine is CCCC(C)(CN1CCN(Cc2ccccc2)CC1)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine?
The InChIKey is ZXIYSFVKFCDHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O/c1-3-13-23(2,27-22-11-9-21(24)10-12-22)19-26-16-14-25(15-17-26)18-20-7-5-4-6-8-20/h4-12H,3,13-19H2,1-2H3.
What are the key properties of 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine?
1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine has a molecular weight of 386.97 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(4-chlorophenoxy)-2-methylpentyl]piperazine is sourced from PubChem (CID 21472244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).