3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile

C20H20N2O2 — CID 126475085

IUPAC3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile
SMILESCN1CCC2(CC1)OCc1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C20H20N2O2/c1-22-9-7-20(8-10-22)23-14-18-12-17(5-6-19(18)24-20)16-4-2-3-15(11-16)13-21/h2-6,11-12H,7-10,14H2,1H3
InChIKeyQZVURKKUBBOSRO-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.56
Rot. Bonds1

About 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile

3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile (PubChem CID 126475085) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile.

Molecular Properties

Compound Name3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile
PubChem CID126475085
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile
SMILESCN1CCC2(CC1)OCc1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C20H20N2O2/c1-22-9-7-20(8-10-22)23-14-18-12-17(5-6-19(18)24-20)16-4-2-3-15(11-16)13-21/h2-6,11-12H,7-10,14H2,1H3
InChIKeyQZVURKKUBBOSRO-UHFFFAOYSA-N
XLogP3.56
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile?
The IUPAC name of 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile (CID 126475085) is 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile.
What is the SMILES notation for 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile?
The canonical SMILES for 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile is CN1CCC2(CC1)OCc1cc(-c3cccc(C#N)c3)ccc1O2.
What is the InChIKey of 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile?
The InChIKey is QZVURKKUBBOSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-22-9-7-20(8-10-22)23-14-18-12-17(5-6-19(18)24-20)16-4-2-3-15(11-16)13-21/h2-6,11-12H,7-10,14H2,1H3.
What are the key properties of 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile?
3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile has a molecular weight of 320.39 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzonitrile is sourced from PubChem (CID 126475085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).