(2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine

C21H34N2 — CID 23641163

IUPAC(2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine
SMILESc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1
InChIInChI=1S/C21H34N2/c1-3-9-19(10-4-1)11-7-8-15-23-16-14-22-18-21(23)17-20-12-5-2-6-13-20/h2,5-6,12-13,19,21-22H,1,3-4,7-11,14-18H2/t21-/m0/s1
InChIKeyPTCLBWIZPPKDMZ-NRFANRHFSA-N
MW314.52 g/mol
LogP4.25
Rot. Bonds7

About (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine

(2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine (PubChem CID 23641163) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine.

Molecular Properties

Compound Name(2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine
PubChem CID23641163
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name(2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine
SMILESc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1
InChIInChI=1S/C21H34N2/c1-3-9-19(10-4-1)11-7-8-15-23-16-14-22-18-21(23)17-20-12-5-2-6-13-20/h2,5-6,12-13,19,21-22H,1,3-4,7-11,14-18H2/t21-/m0/s1
InChIKeyPTCLBWIZPPKDMZ-NRFANRHFSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine?
The IUPAC name of (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine (CID 23641163) is (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine.
What is the SMILES notation for (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine?
The canonical SMILES for (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine is c1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine?
The InChIKey is PTCLBWIZPPKDMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H34N2/c1-3-9-19(10-4-1)11-7-8-15-23-16-14-22-18-21(23)17-20-12-5-2-6-13-20/h2,5-6,12-13,19,21-22H,1,3-4,7-11,14-18H2/t21-/m0/s1.
What are the key properties of (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine?
(2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine has a molecular weight of 314.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine is sourced from PubChem (CID 23641163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).