5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide

C15H20FN3O — CID 103295745

IUPAC5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cc(N)cc(C(=O)NC2CN3CCC2CC3)c1F
InChIInChI=1S/C15H20FN3O/c1-9-6-11(17)7-12(14(9)16)15(20)18-13-8-19-4-2-10(13)3-5-19/h6-7,10,13H,2-5,8,17H2,1H3,(H,18,20)
InChIKeyYKIURJIUXJCALB-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.54
Rot. Bonds2

About 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide

5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide (PubChem CID 103295745) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide
PubChem CID103295745
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cc(N)cc(C(=O)NC2CN3CCC2CC3)c1F
InChIInChI=1S/C15H20FN3O/c1-9-6-11(17)7-12(14(9)16)15(20)18-13-8-19-4-2-10(13)3-5-19/h6-7,10,13H,2-5,8,17H2,1H3,(H,18,20)
InChIKeyYKIURJIUXJCALB-UHFFFAOYSA-N
XLogP1.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
5-amino-N-(1-ethylpiperidin-3-yl)-2-fluoro-3-methylbenzamide
CID 103296207
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-5-phenylbenzamide
CID 11415960
5-amino-2-fluoro-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 103296322
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611
N-[1-(5-amino-2-fluoro-3-methylbenzoyl)piperidin-4-yl]acetamide
CID 103296776
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-4-(methylamino)benzamide
CID 63210546

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide?
The IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide (CID 103295745) is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide is Cc1cc(N)cc(C(=O)NC2CN3CCC2CC3)c1F.
What is the InChIKey of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide?
The InChIKey is YKIURJIUXJCALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-9-6-11(17)7-12(14(9)16)15(20)18-13-8-19-4-2-10(13)3-5-19/h6-7,10,13H,2-5,8,17H2,1H3,(H,18,20).
What are the key properties of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide?
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide has a molecular weight of 277.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 103295745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).