2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole

C20H21N3O — CID 177372527

IUPAC2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(O[C@H]3CN4CCC3CC4)nc3ccccc32)cc1
InChIInChI=1S/C20H21N3O/c1-2-6-16(7-3-1)23-18-9-5-4-8-17(18)21-20(23)24-19-14-22-12-10-15(19)11-13-22/h1-9,15,19H,10-14H2/t19-/m0/s1
InChIKeyXUENORREMLOMPD-IBGZPJMESA-N
MW319.41 g/mol
LogP3.50
Rot. Bonds3

About 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole

2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole (PubChem CID 177372527) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole
PubChem CID177372527
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(O[C@H]3CN4CCC3CC4)nc3ccccc32)cc1
InChIInChI=1S/C20H21N3O/c1-2-6-16(7-3-1)23-18-9-5-4-8-17(18)21-20(23)24-19-14-22-12-10-15(19)11-13-22/h1-9,15,19H,10-14H2/t19-/m0/s1
InChIKeyXUENORREMLOMPD-IBGZPJMESA-N
XLogP3.50
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole?
The IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole (CID 177372527) is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole?
The canonical SMILES for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole is c1ccc(-n2c(O[C@H]3CN4CCC3CC4)nc3ccccc32)cc1.
What is the InChIKey of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole?
The InChIKey is XUENORREMLOMPD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21N3O/c1-2-6-16(7-3-1)23-18-9-5-4-8-17(18)21-20(23)24-19-14-22-12-10-15(19)11-13-22/h1-9,15,19H,10-14H2/t19-/m0/s1.
What are the key properties of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole?
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole has a molecular weight of 319.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole is sourced from PubChem (CID 177372527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).