1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride

C25H29BrCl2N2O — CID 155521622

IUPAC1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride
SMILESBrc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C25H27BrN2O.2ClH/c26-23-10-12-25(13-11-23)29-19-14-21-6-8-22(9-7-21)20-27-15-17-28(18-16-27)24-4-2-1-3-5-24;;/h1-13H,14-20H2;2*1H
InChIKeyJRXBNCHKDXRVHP-UHFFFAOYSA-N
MW524.33 g/mol
LogP6.24
Rot. Bonds7

About 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride

1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride (PubChem CID 155521622) has the molecular formula C25H29BrCl2N2O and a molecular weight of 524.33 g/mol. Its IUPAC name is 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride
PubChem CID155521622
Molecular FormulaC25H29BrCl2N2O
Molecular Weight524.33 g/mol
Exact Mass522.08
IUPAC Name1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride
SMILESBrc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C25H27BrN2O.2ClH/c26-23-10-12-25(13-11-23)29-19-14-21-6-8-22(9-7-21)20-27-15-17-28(18-16-27)24-4-2-1-3-5-24;;/h1-13H,14-20H2;2*1H
InChIKeyJRXBNCHKDXRVHP-UHFFFAOYSA-N
XLogP6.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.33
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride?
The IUPAC name of 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride (CID 155521622) is 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride?
The canonical SMILES for 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride is Brc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1.Cl.Cl.
What is the InChIKey of 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride?
The InChIKey is JRXBNCHKDXRVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O.2ClH/c26-23-10-12-25(13-11-23)29-19-14-21-6-8-22(9-7-21)20-27-15-17-28(18-16-27)24-4-2-1-3-5-24;;/h1-13H,14-20H2;2*1H.
What are the key properties of 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride?
1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride has a molecular weight of 524.33 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(4-bromophenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine;dihydrochloride is sourced from PubChem (CID 155521622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).