3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile

C16H20N2O2 — CID 61356563

IUPAC3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCOC3CCCC32)c1
InChIInChI=1S/C16H20N2O2/c17-12-13-3-1-4-14(11-13)19-9-7-18-8-10-20-16-6-2-5-15(16)18/h1,3-4,11,15-16H,2,5-10H2
InChIKeyNEJKNXMKZQXGCU-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.19
Rot. Bonds4

About 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile

3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile (PubChem CID 61356563) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
PubChem CID61356563
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCOC3CCCC32)c1
InChIInChI=1S/C16H20N2O2/c17-12-13-3-1-4-14(11-13)19-9-7-18-8-10-20-16-6-2-5-15(16)18/h1,3-4,11,15-16H,2,5-10H2
InChIKeyNEJKNXMKZQXGCU-UHFFFAOYSA-N
XLogP2.19
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile with MolForge

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Related Compounds

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CID 62123204
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
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3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 95285974
3-[2-[(2R)-2-(morpholine-4-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 95176288
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
CID 62123740
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
CID 79468674
3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582724
3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 86953423
3-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 56819838
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222
3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115611866

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile (CID 61356563) is 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile is N#Cc1cccc(OCCN2CCOC3CCCC32)c1.
What is the InChIKey of 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile?
The InChIKey is NEJKNXMKZQXGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-12-13-3-1-4-14(11-13)19-9-7-18-8-10-20-16-6-2-5-15(16)18/h1,3-4,11,15-16H,2,5-10H2.
What are the key properties of 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile?
3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 61356563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).