(3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone

C22H39NO3 — CID 166654050

IUPAC(3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCCOC1CN(C(=O)C23CC(CCCCCCCOC(C)(C)C)(C2)C3)C1
InChIInChI=1S/C22H39NO3/c1-5-25-18-13-23(14-18)19(24)22-15-21(16-22,17-22)11-9-7-6-8-10-12-26-20(2,3)4/h18H,5-17H2,1-4H3
InChIKeyJPMGZKDBTMGPHV-UHFFFAOYSA-N
MW365.56 g/mol
LogP4.56
Rot. Bonds11

About (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone

(3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 166654050) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

Compound Name(3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone
PubChem CID166654050
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name(3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCCOC1CN(C(=O)C23CC(CCCCCCCOC(C)(C)C)(C2)C3)C1
InChIInChI=1S/C22H39NO3/c1-5-25-18-13-23(14-18)19(24)22-15-21(16-22,17-22)11-9-7-6-8-10-12-26-20(2,3)4/h18H,5-17H2,1-4H3
InChIKeyJPMGZKDBTMGPHV-UHFFFAOYSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The IUPAC name of (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone (CID 166654050) is (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone.
What is the SMILES notation for (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The canonical SMILES for (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone is CCOC1CN(C(=O)C23CC(CCCCCCCOC(C)(C)C)(C2)C3)C1.
What is the InChIKey of (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The InChIKey is JPMGZKDBTMGPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-5-25-18-13-23(14-18)19(24)22-15-21(16-22,17-22)11-9-7-6-8-10-12-26-20(2,3)4/h18H,5-17H2,1-4H3.
What are the key properties of (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone?
(3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 365.56 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyazetidin-1-yl)-[3-[7-[(2-methylpropan-2-yl)oxy]heptyl]-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 166654050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).