1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride

C26H38Cl2N2O — CID 86599961

IUPAC1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1(CC(c2ccc(CCc3ccccc3)cc2)N2CCNCC2)CCCCC1
InChIInChI=1S/C26H36N2O.2ClH/c29-26(15-5-2-6-16-26)21-25(28-19-17-27-18-20-28)24-13-11-23(12-14-24)10-9-22-7-3-1-4-8-22;;/h1,3-4,7-8,11-14,25,27,29H,2,5-6,9-10,15-21H2;2*1H
InChIKeyJDICXXLQGNQJGP-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.35
Rot. Bonds7

About 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride

1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 86599961) has the molecular formula C26H38Cl2N2O and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID86599961
Molecular FormulaC26H38Cl2N2O
Molecular Weight465.51 g/mol
Exact Mass464.24
IUPAC Name1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1(CC(c2ccc(CCc3ccccc3)cc2)N2CCNCC2)CCCCC1
InChIInChI=1S/C26H36N2O.2ClH/c29-26(15-5-2-6-16-26)21-25(28-19-17-27-18-20-28)24-13-11-23(12-14-24)10-9-22-7-3-1-4-8-22;;/h1,3-4,7-8,11-14,25,27,29H,2,5-6,9-10,15-21H2;2*1H
InChIKeyJDICXXLQGNQJGP-UHFFFAOYSA-N
XLogP5.35
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (CID 86599961) is 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is Cl.Cl.OC1(CC(c2ccc(CCc3ccccc3)cc2)N2CCNCC2)CCCCC1.
What is the InChIKey of 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is JDICXXLQGNQJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O.2ClH/c29-26(15-5-2-6-16-26)21-25(28-19-17-27-18-20-28)24-13-11-23(12-14-24)10-9-22-7-3-1-4-8-22;;/h1,3-4,7-8,11-14,25,27,29H,2,5-6,9-10,15-21H2;2*1H.
What are the key properties of 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 465.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-phenylethyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 86599961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).