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

C23H25N3O2 — CID 56970861

IUPAC4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1
InChIInChI=1S/C23H25N3O2/c24-16-20-3-1-18(2-4-20)7-9-25-11-13-26(14-12-25)10-8-19-5-6-22-21(15-19)17-28-23(22)27/h1-6,15H,7-14,17H2
InChIKeyITKLWGVJMIJZNQ-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.63
Rot. Bonds6

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

4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile (PubChem CID 56970861) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
PubChem CID56970861
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1
InChIInChI=1S/C23H25N3O2/c24-16-20-3-1-18(2-4-20)7-9-25-11-13-26(14-12-25)10-8-19-5-6-22-21(15-19)17-28-23(22)27/h1-6,15H,7-14,17H2
InChIKeyITKLWGVJMIJZNQ-UHFFFAOYSA-N
XLogP2.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile (CID 56970861) is 4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 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)cc1.
What is the InChIKey of 4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is ITKLWGVJMIJZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c24-16-20-3-1-18(2-4-20)7-9-25-11-13-26(14-12-25)10-8-19-5-6-22-21(15-19)17-28-23(22)27/h1-6,15H,7-14,17H2.
What are the key properties of 4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 375.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 56970861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).