4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile

C22H23N3O — CID 25221204

IUPAC4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile
SMILESCCN1CCC(N2Cc3cc(-c4ccc(C#N)cc4)ccc3C2=O)CC1
InChIInChI=1S/C22H23N3O/c1-2-24-11-9-20(10-12-24)25-15-19-13-18(7-8-21(19)22(25)26)17-5-3-16(14-23)4-6-17/h3-8,13,20H,2,9-12,15H2,1H3
InChIKeyNFSJOEZPCDECFH-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.67
Rot. Bonds3

About 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile

4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile (PubChem CID 25221204) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile
PubChem CID25221204
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile
SMILESCCN1CCC(N2Cc3cc(-c4ccc(C#N)cc4)ccc3C2=O)CC1
InChIInChI=1S/C22H23N3O/c1-2-24-11-9-20(10-12-24)25-15-19-13-18(7-8-21(19)22(25)26)17-5-3-16(14-23)4-6-17/h3-8,13,20H,2,9-12,15H2,1H3
InChIKeyNFSJOEZPCDECFH-UHFFFAOYSA-N
XLogP3.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile?
The IUPAC name of 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile (CID 25221204) is 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile is CCN1CCC(N2Cc3cc(-c4ccc(C#N)cc4)ccc3C2=O)CC1.
What is the InChIKey of 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile?
The InChIKey is NFSJOEZPCDECFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-24-11-9-20(10-12-24)25-15-19-13-18(7-8-21(19)22(25)26)17-5-3-16(14-23)4-6-17/h3-8,13,20H,2,9-12,15H2,1H3.
What are the key properties of 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile?
4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile is sourced from PubChem (CID 25221204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).