4-{2-[7-(3,3-Dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]ethyl}benzonitrile

HCID 9841589
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Basic information

Standard SMILES
CC(C)(C)C(=O)CN1CC2CN(CCc3ccc(C#N)cc3)CC(C1)O2
InChIKey
HHHBDMKCXKKOIA-UHFFFAOYSA-N
Molecular formula
C21H29N3O2
Average molar mass
355.5 g/mol

Names & identifiers

Preferred name
4-{2-[7-(3,3-Dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]ethyl}benzonitrile
IUPAC
4-[2-[7-(3,3-dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzonitrile

Names & synonyms

SCHEMBL2967576HHHBDMKCXKKOIA-UHFFFAOYSA-N4-{2-[7-(3,3-Dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]ethyl}benzonitrile

Database identifiers

PubChem CID
9841589

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
56.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
26

Related reactions

4 records
New reaction record

Compound notes

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