2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile

C26H24N4O — CID 141336856

IUPAC2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)c2ccc(N3Cc4ccccc4C3)cc2)CC1
InChIInChI=1S/C26H24N4O/c27-17-21-5-3-4-8-25(21)28-13-15-29(16-14-28)26(31)20-9-11-24(12-10-20)30-18-22-6-1-2-7-23(22)19-30/h1-12H,13-16,18-19H2
InChIKeyVFQIOFLCGBWALE-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.04
Rot. Bonds3

About 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile

2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile (PubChem CID 141336856) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
PubChem CID141336856
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)c2ccc(N3Cc4ccccc4C3)cc2)CC1
InChIInChI=1S/C26H24N4O/c27-17-21-5-3-4-8-25(21)28-13-15-29(16-14-28)26(31)20-9-11-24(12-10-20)30-18-22-6-1-2-7-23(22)19-30/h1-12H,13-16,18-19H2
InChIKeyVFQIOFLCGBWALE-UHFFFAOYSA-N
XLogP4.04
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
CID 9415484
2-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51197855
2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 126828908
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
4-(2-cyanophenyl)-N-cyclopropylpiperazine-1-carboxamide
CID 113080857
2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
CID 6930353
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile (CID 141336856) is 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)c2ccc(N3Cc4ccccc4C3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile?
The InChIKey is VFQIOFLCGBWALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c27-17-21-5-3-4-8-25(21)28-13-15-29(16-14-28)26(31)20-9-11-24(12-10-20)30-18-22-6-1-2-7-23(22)19-30/h1-12H,13-16,18-19H2.
What are the key properties of 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile?
2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile has a molecular weight of 408.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 141336856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).