2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile

C23H24BrN3O2 — CID 71456368

IUPAC2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Br
InChIInChI=1S/C23H24BrN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
InChIKeyQIAOITGKSVWAFJ-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.39
Rot. Bonds6

About 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile

2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile (PubChem CID 71456368) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
PubChem CID71456368
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Br
InChIInChI=1S/C23H24BrN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
InChIKeyQIAOITGKSVWAFJ-UHFFFAOYSA-N
XLogP3.39
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile (CID 71456368) is 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile is N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is QIAOITGKSVWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2.
What are the key properties of 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 454.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 71456368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).