2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile

C22H25N3O — CID 36922445

IUPAC2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
SMILESCC(C)(C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C22H25N3O/c1-22(2,20-10-4-3-5-11-20)21(26)25-14-12-24(13-15-25)17-19-9-7-6-8-18(19)16-23/h3-11H,12-15,17H2,1-2H3
InChIKeyJAPOAIMJVXXSOV-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.18
Rot. Bonds4

About 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile

2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 36922445) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID36922445
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
SMILESCC(C)(C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C22H25N3O/c1-22(2,20-10-4-3-5-11-20)21(26)25-14-12-24(13-15-25)17-19-9-7-6-8-18(19)16-23/h3-11H,12-15,17H2,1-2H3
InChIKeyJAPOAIMJVXXSOV-UHFFFAOYSA-N
XLogP3.18
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
CID 22594039
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110931592
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
N-(3-chloro-4-cyanophenyl)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]propanamide
CID 55565192
2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137345347
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163978
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile (CID 36922445) is 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile is CC(C)(C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccccc1.
What is the InChIKey of 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is JAPOAIMJVXXSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-22(2,20-10-4-3-5-11-20)21(26)25-14-12-24(13-15-25)17-19-9-7-6-8-18(19)16-23/h3-11H,12-15,17H2,1-2H3.
What are the key properties of 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile?
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 347.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 36922445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).