1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone

C21H21BrN2O2 — CID 18860427

IUPAC1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone
SMILESO=C(Cc1coc2ccc(Br)cc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H21BrN2O2/c22-18-6-7-20-19(13-18)17(15-26-20)12-21(25)24-10-8-23(9-11-24)14-16-4-2-1-3-5-16/h1-7,13,15H,8-12,14H2
InChIKeyUUTRKOYOAYOHNY-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.08
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone

1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone (PubChem CID 18860427) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone
PubChem CID18860427
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone
SMILESO=C(Cc1coc2ccc(Br)cc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H21BrN2O2/c22-18-6-7-20-19(13-18)17(15-26-20)12-21(25)24-10-8-23(9-11-24)14-16-4-2-1-3-5-16/h1-7,13,15H,8-12,14H2
InChIKeyUUTRKOYOAYOHNY-UHFFFAOYSA-N
XLogP4.08
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(5-methyl-1-benzofuran-3-yl)ethanone
CID 18860467
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
1-(4-benzylpiperazin-1-yl)-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone
CID 18859351
1-(4-benzylpiperidin-1-yl)-2-(5-chloro-1-benzofuran-3-yl)ethanone
CID 18860355
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
CID 100737310
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 60614765
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone (CID 18860427) is 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone is O=C(Cc1coc2ccc(Br)cc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone?
The InChIKey is UUTRKOYOAYOHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c22-18-6-7-20-19(13-18)17(15-26-20)12-21(25)24-10-8-23(9-11-24)14-16-4-2-1-3-5-16/h1-7,13,15H,8-12,14H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone has a molecular weight of 413.32 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 18860427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).