N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide

C16H22FN3O2 — CID 134508527

IUPACN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide
SMILESCOc1c(C)ccc(/C(=N/[C@H]2CN3CCC2CC3)NO)c1F
InChIInChI=1S/C16H22FN3O2/c1-10-3-4-12(14(17)15(10)22-2)16(19-21)18-13-9-20-7-5-11(13)6-8-20/h3-4,11,13,21H,5-9H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyAEBJVHJDWQASLZ-ZDUSSCGKSA-N
MW307.37 g/mol
LogP1.96
Rot. Bonds3

About N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide

N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide (PubChem CID 134508527) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide
PubChem CID134508527
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC NameN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide
SMILESCOc1c(C)ccc(/C(=N/[C@H]2CN3CCC2CC3)NO)c1F
InChIInChI=1S/C16H22FN3O2/c1-10-3-4-12(14(17)15(10)22-2)16(19-21)18-13-9-20-7-5-11(13)6-8-20/h3-4,11,13,21H,5-9H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyAEBJVHJDWQASLZ-ZDUSSCGKSA-N
XLogP1.96
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide?
The IUPAC name of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide (CID 134508527) is N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide?
The canonical SMILES for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide is COc1c(C)ccc(/C(=N/[C@H]2CN3CCC2CC3)NO)c1F.
What is the InChIKey of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide?
The InChIKey is AEBJVHJDWQASLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-10-3-4-12(14(17)15(10)22-2)16(19-21)18-13-9-20-7-5-11(13)6-8-20/h3-4,11,13,21H,5-9H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide?
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide has a molecular weight of 307.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 134508527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).