1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride

C29H36Cl2N2O — CID 155538797

IUPAC1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1ccc(N2CCN(Cc3ccc(CCOc4cccc5c4CCCC5)cc3)CC2)cc1
InChIInChI=1S/C29H34N2O.2ClH/c1-2-9-27(10-3-1)31-20-18-30(19-21-31)23-25-15-13-24(14-16-25)17-22-32-29-12-6-8-26-7-4-5-11-28(26)29;;/h1-3,6,8-10,12-16H,4-5,7,11,17-23H2;2*1H
InChIKeyKBUALHJUNQCFMO-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.35
Rot. Bonds7

About 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride

1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride (PubChem CID 155538797) has the molecular formula C29H36Cl2N2O and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride
PubChem CID155538797
Molecular FormulaC29H36Cl2N2O
Molecular Weight499.53 g/mol
Exact Mass498.22
IUPAC Name1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1ccc(N2CCN(Cc3ccc(CCOc4cccc5c4CCCC5)cc3)CC2)cc1
InChIInChI=1S/C29H34N2O.2ClH/c1-2-9-27(10-3-1)31-20-18-30(19-21-31)23-25-15-13-24(14-16-25)17-22-32-29-12-6-8-26-7-4-5-11-28(26)29;;/h1-3,6,8-10,12-16H,4-5,7,11,17-23H2;2*1H
InChIKeyKBUALHJUNQCFMO-UHFFFAOYSA-N
XLogP6.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride (CID 155538797) is 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.c1ccc(N2CCN(Cc3ccc(CCOc4cccc5c4CCCC5)cc3)CC2)cc1.
What is the InChIKey of 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is KBUALHJUNQCFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O.2ClH/c1-2-9-27(10-3-1)31-20-18-30(19-21-31)23-25-15-13-24(14-16-25)17-22-32-29-12-6-8-26-7-4-5-11-28(26)29;;/h1-3,6,8-10,12-16H,4-5,7,11,17-23H2;2*1H.
What are the key properties of 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride?
1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 499.53 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 155538797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).