2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile

C21H23N3 — CID 94778714

IUPAC2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(C1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C21H23N3/c22-13-18-6-7-19-15-24(16-20(19)12-18)21-8-10-23(11-9-21)14-17-4-2-1-3-5-17/h1-7,12,21H,8-11,14-16H2
InChIKeyWXSIJMHNFBYJOR-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.54
Rot. Bonds3

About 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile

2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 94778714) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile
PubChem CID94778714
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(C1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C21H23N3/c22-13-18-6-7-19-15-24(16-20(19)12-18)21-8-10-23(11-9-21)14-17-4-2-1-3-5-17/h1-7,12,21H,8-11,14-16H2
InChIKeyWXSIJMHNFBYJOR-UHFFFAOYSA-N
XLogP3.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-1,3-dihydroisoindole-5-carbonitrile
CID 82163959
2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline
CID 170561008
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carbonitrile
CID 82163939
2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 164880581
4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile
CID 171335414
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
CID 24736594
4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 77078967
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpiperidin-4-yl)piperidin-4-ol
CID 67272846

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile (CID 94778714) is 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile is N#Cc1ccc2c(c1)CN(C1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is WXSIJMHNFBYJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c22-13-18-6-7-19-15-24(16-20(19)12-18)21-8-10-23(11-9-21)14-17-4-2-1-3-5-17/h1-7,12,21H,8-11,14-16H2.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile?
2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 317.44 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 94778714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).