2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide

C14H18FN3O — CID 76994221

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CN1CC2CCC1C2
InChIInChI=1S/C14H18FN3O/c15-11-3-2-10(13(6-11)14(16)17-19)8-18-7-9-1-4-12(18)5-9/h2-3,6,9,12,19H,1,4-5,7-8H2,(H2,16,17)
InChIKeyDJSHPLXLQRXNNP-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.90
Rot. Bonds3

About 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide

2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 76994221) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID76994221
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CN1CC2CCC1C2
InChIInChI=1S/C14H18FN3O/c15-11-3-2-10(13(6-11)14(16)17-19)8-18-7-9-1-4-12(18)5-9/h2-3,6,9,12,19H,1,4-5,7-8H2,(H2,16,17)
InChIKeyDJSHPLXLQRXNNP-UHFFFAOYSA-N
XLogP1.90
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[(piperidin-1-yl)methyl]benzene-1-carboximidamide
CID 15075924
N'-hydroxy-2-(piperidin-1-ylmethyl)benzene-1-carboximidamide
CID 24696564
N'-hydroxy-2-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 57368838
2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-2-(4-fluorophenyl)-N'-hydroxyethanimidamide
CID 174091010
2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide
CID 175963154
3-fluoro-N'-hydroxy-4-[(3-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24693205
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
3-fluoro-N'-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24696776
3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
CID 24697536
3-fluoro-N'-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24703298
3-fluoro-N'-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzenecarboximidamide
CID 24706864
4-[(2,6-dimethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24709951

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 76994221) is 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cc(F)ccc1CN1CC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is DJSHPLXLQRXNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-11-3-2-10(13(6-11)14(16)17-19)8-18-7-9-1-4-12(18)5-9/h2-3,6,9,12,19H,1,4-5,7-8H2,(H2,16,17).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 263.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76994221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).