1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone

C20H23BrN2O2 — CID 8591809

IUPAC1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CCOc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O2/c1-16(24)17-2-6-19(7-3-17)23-12-10-22(11-13-23)14-15-25-20-8-4-18(21)5-9-20/h2-9H,10-15H2,1H3
InChIKeyDFDDEBRICYHSJX-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.85
Rot. Bonds6

About 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 8591809) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
PubChem CID8591809
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CCOc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O2/c1-16(24)17-2-6-19(7-3-17)23-12-10-22(11-13-23)14-15-25-20-8-4-18(21)5-9-20/h2-9H,10-15H2,1H3
InChIKeyDFDDEBRICYHSJX-UHFFFAOYSA-N
XLogP3.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenol
CID 8691218
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
1-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]ethanone
CID 63844952
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
N'-[2-(4-acetylphenoxy)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7891748
4-[2-(4-bromophenoxy)ethyl]-1-methylpiperazin-2-one
CID 64694771
1-[4-[3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 155565090
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone (CID 8591809) is 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(CCOc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is DFDDEBRICYHSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-16(24)17-2-6-19(7-3-17)23-12-10-22(11-13-23)14-15-25-20-8-4-18(21)5-9-20/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 403.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 8591809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).