N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide

C15H17N3O — CID 24707260

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H17N3O/c16-9-11-1-3-13(4-2-11)15(19)17-14-10-18-7-5-12(14)6-8-18/h1-4,12,14H,5-8,10H2,(H,17,19)
InChIKeyBHACLHZICGMATR-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.38
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide (PubChem CID 24707260) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
PubChem CID24707260
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H17N3O/c16-9-11-1-3-13(4-2-11)15(19)17-14-10-18-7-5-12(14)6-8-18/h1-4,12,14H,5-8,10H2,(H,17,19)
InChIKeyBHACLHZICGMATR-UHFFFAOYSA-N
XLogP1.38
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-cyanofuran-2-yl)oxybenzamide
CID 18383842
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide
CID 18383812
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1,3,4-oxadiazol-2-yl)oxy]benzamide
CID 18383743
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-propoxybenzamide
CID 5136899
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide
CID 69430716
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3,4-oxadiazol-2-ylsulfanyl)benzamide
CID 18383636

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide (CID 24707260) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide is N#Cc1ccc(C(=O)NC2CN3CCC2CC3)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide?
The InChIKey is BHACLHZICGMATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c16-9-11-1-3-13(4-2-11)15(19)17-14-10-18-7-5-12(14)6-8-18/h1-4,12,14H,5-8,10H2,(H,17,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide has a molecular weight of 255.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide is sourced from PubChem (CID 24707260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).