2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride

C25H34Cl4N2 — CID 67634506

IUPAC2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride
SMILESCl.Cl.Clc1ccc(C2CCCNC2CCN2CCC(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C25H32Cl2N2.2ClH/c26-23-9-8-21(18-24(23)27)22-7-4-13-28-25(22)12-16-29-14-10-20(11-15-29)17-19-5-2-1-3-6-19;;/h1-3,5-6,8-9,18,20,22,25,28H,4,7,10-17H2;2*1H
InChIKeyGRSLUJFMCAMEJB-UHFFFAOYSA-N
MW504.37 g/mol
LogP7.02
Rot. Bonds6

About 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride

2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride (PubChem CID 67634506) has the molecular formula C25H34Cl4N2 and a molecular weight of 504.37 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride
PubChem CID67634506
Molecular FormulaC25H34Cl4N2
Molecular Weight504.37 g/mol
Exact Mass502.15
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride
SMILESCl.Cl.Clc1ccc(C2CCCNC2CCN2CCC(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C25H32Cl2N2.2ClH/c26-23-9-8-21(18-24(23)27)22-7-4-13-28-25(22)12-16-29-14-10-20(11-15-29)17-19-5-2-1-3-6-19;;/h1-3,5-6,8-9,18,20,22,25,28H,4,7,10-17H2;2*1H
InChIKeyGRSLUJFMCAMEJB-UHFFFAOYSA-N
XLogP7.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride (CID 67634506) is 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride is Cl.Cl.Clc1ccc(C2CCCNC2CCN2CCC(Cc3ccccc3)CC2)cc1Cl.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride?
The InChIKey is GRSLUJFMCAMEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2.2ClH/c26-23-9-8-21(18-24(23)27)22-7-4-13-28-25(22)12-16-29-14-10-20(11-15-29)17-19-5-2-1-3-6-19;;/h1-3,5-6,8-9,18,20,22,25,28H,4,7,10-17H2;2*1H.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride?
2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride has a molecular weight of 504.37 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidine;dihydrochloride is sourced from PubChem (CID 67634506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).