1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine

C29H42Br2N4O2 — CID 56955385

IUPAC1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
SMILESBrc1ccc(OCCN2CCN(CCCCCN3CCN(CCOc4ccc(Br)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H42Br2N4O2/c30-26-4-8-28(9-5-26)36-24-22-34-18-14-32(15-19-34)12-2-1-3-13-33-16-20-35(21-17-33)23-25-37-29-10-6-27(31)7-11-29/h4-11H,1-3,12-25H2
InChIKeySCCHRGBQGFQYDT-UHFFFAOYSA-N
MW638.49 g/mol
LogP5.07
Rot. Bonds14

About 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine

1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine (PubChem CID 56955385) has the molecular formula C29H42Br2N4O2 and a molecular weight of 638.49 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
PubChem CID56955385
Molecular FormulaC29H42Br2N4O2
Molecular Weight638.49 g/mol
Exact Mass636.17
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
SMILESBrc1ccc(OCCN2CCN(CCCCCN3CCN(CCOc4ccc(Br)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H42Br2N4O2/c30-26-4-8-28(9-5-26)36-24-22-34-18-14-32(15-19-34)12-2-1-3-13-33-16-20-35(21-17-33)23-25-37-29-10-6-27(31)7-11-29/h4-11H,1-3,12-25H2
InChIKeySCCHRGBQGFQYDT-UHFFFAOYSA-N
XLogP5.07
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenol
CID 8691218
1-[2-(4-bromophenoxy)ethyl]-4-ethoxypiperidine
CID 61224076
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]methanol
CID 60768272
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperidine
CID 63456489
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
1-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]ethanone
CID 63844952
1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
CID 8591809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine (CID 56955385) is 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine is Brc1ccc(OCCN2CCN(CCCCCN3CCN(CCOc4ccc(Br)cc4)CC3)CC2)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine?
The InChIKey is SCCHRGBQGFQYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42Br2N4O2/c30-26-4-8-28(9-5-26)36-24-22-34-18-14-32(15-19-34)12-2-1-3-13-33-16-20-35(21-17-33)23-25-37-29-10-6-27(31)7-11-29/h4-11H,1-3,12-25H2.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine?
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine has a molecular weight of 638.49 g/mol, XLogP of 5.07, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine is sourced from PubChem (CID 56955385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).