4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride

C25H33Cl2N3O — CID 68853707

IUPAC4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2ccc(C(CN3CCNCC3)C3(O)CCCCC3)cc2)cc1
InChIInChI=1S/C25H31N3O.2ClH/c26-18-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24(19-28-16-14-27-15-17-28)25(29)12-2-1-3-13-25;;/h4-11,24,27,29H,1-3,12-17,19H2;2*1H
InChIKeyJYIWYNUYKXTWMI-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.75
Rot. Bonds5

About 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride

4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride (PubChem CID 68853707) has the molecular formula C25H33Cl2N3O and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride
PubChem CID68853707
Molecular FormulaC25H33Cl2N3O
Molecular Weight462.47 g/mol
Exact Mass461.20
IUPAC Name4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2ccc(C(CN3CCNCC3)C3(O)CCCCC3)cc2)cc1
InChIInChI=1S/C25H31N3O.2ClH/c26-18-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24(19-28-16-14-27-15-17-28)25(29)12-2-1-3-13-25;;/h4-11,24,27,29H,1-3,12-17,19H2;2*1H
InChIKeyJYIWYNUYKXTWMI-UHFFFAOYSA-N
XLogP4.75
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride (CID 68853707) is 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(-c2ccc(C(CN3CCNCC3)C3(O)CCCCC3)cc2)cc1.
What is the InChIKey of 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride?
The InChIKey is JYIWYNUYKXTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O.2ClH/c26-18-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24(19-28-16-14-27-15-17-28)25(29)12-2-1-3-13-25;;/h4-11,24,27,29H,1-3,12-17,19H2;2*1H.
What are the key properties of 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride?
4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride has a molecular weight of 462.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 68853707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).