5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile

C21H22N2O — CID 59423880

IUPAC5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
SMILESCC1CN(C(=O)CCC(C#N)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H22N2O/c1-17-14-23(15-17)20(24)12-13-21(16-22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-15H2,1H3
InChIKeyDJSOVGMKQZHPLZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.75
Rot. Bonds5

About 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile

5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile (PubChem CID 59423880) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile.

Molecular Properties

Compound Name5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
PubChem CID59423880
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
SMILESCC1CN(C(=O)CCC(C#N)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H22N2O/c1-17-14-23(15-17)20(24)12-13-21(16-22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-15H2,1H3
InChIKeyDJSOVGMKQZHPLZ-UHFFFAOYSA-N
XLogP3.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 133138266
4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 72858337
4-(2,3-dihydroindol-1-yl)-4-oxo-2,2-diphenylbutanenitrile
CID 2442392
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 120994951
5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 122118864
(3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate
CID 53234129
4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile
CID 21447135
2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide
CID 3031587
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
(8aR)-7-(4-methyl-4-phenylpentanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 97241517

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile?
The IUPAC name of 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile (CID 59423880) is 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile.
What is the SMILES notation for 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile?
The canonical SMILES for 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile is CC1CN(C(=O)CCC(C#N)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile?
The InChIKey is DJSOVGMKQZHPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-17-14-23(15-17)20(24)12-13-21(16-22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-15H2,1H3.
What are the key properties of 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile?
5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile has a molecular weight of 318.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile is sourced from PubChem (CID 59423880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).