4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile

C21H23N3 — CID 77078967

IUPAC4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C21H23N3/c22-15-17-5-7-18(8-6-17)16-23-9-11-24(12-10-23)21-13-19-3-1-2-4-20(19)14-21/h1-8,21H,9-14,16H2
InChIKeyXNBDVLGQYBYYLP-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.84
Rot. Bonds3

About 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 77078967) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID77078967
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C21H23N3/c22-15-17-5-7-18(8-6-17)16-23-9-11-24(12-10-23)21-13-19-3-1-2-4-20(19)14-21/h1-8,21H,9-14,16H2
InChIKeyXNBDVLGQYBYYLP-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 167751175
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CID 25248763
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
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4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile
CID 126893849
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CID 95868039
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
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1-benzyl-4-cyclopropylpiperazine
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4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile (CID 77078967) is 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1.
What is the InChIKey of 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is XNBDVLGQYBYYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c22-15-17-5-7-18(8-6-17)16-23-9-11-24(12-10-23)21-13-19-3-1-2-4-20(19)14-21/h1-8,21H,9-14,16H2.
What are the key properties of 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 317.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 77078967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).