2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide

C15H22FN3O — CID 77064459

IUPAC2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCCN(c2ccc(F)cc2C(N)=NO)CC1
InChIInChI=1S/C15H22FN3O/c1-15(2)6-3-8-19(9-7-15)13-5-4-11(16)10-12(13)14(17)18-20/h4-5,10,20H,3,6-9H2,1-2H3,(H2,17,18)
InChIKeyMAZROTRYQAYKNC-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.94
Rot. Bonds2

About 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide

2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77064459) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77064459
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCCN(c2ccc(F)cc2C(N)=NO)CC1
InChIInChI=1S/C15H22FN3O/c1-15(2)6-3-8-19(9-7-15)13-5-4-11(16)10-12(13)14(17)18-20/h4-5,10,20H,3,6-9H2,1-2H3,(H2,17,18)
InChIKeyMAZROTRYQAYKNC-UHFFFAOYSA-N
XLogP2.94
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.94
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

5-fluoro-N'-hydroxy-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 81097007
5-fluoro-N'-hydroxy-2-pyrrolidin-1-ylbenzenecarboximidamide
CID 77016942
2-(azocan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004264
2-(8-azaspiro[4.5]decan-8-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004280
5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77004346
5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide
CID 55234100
5-fluoro-N'-hydroxy-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarboximidamide
CID 102744059
5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 77016603
5-chloro-N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404762
5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
CID 107404624
4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277739
2-(4-ethoxypiperidin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004290

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77064459) is 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide is CC1(C)CCCN(c2ccc(F)cc2C(N)=NO)CC1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is MAZROTRYQAYKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-15(2)6-3-8-19(9-7-15)13-5-4-11(16)10-12(13)14(17)18-20/h4-5,10,20H,3,6-9H2,1-2H3,(H2,17,18).
What are the key properties of 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 279.36 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77064459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).