5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide

C14H20FN3O — CID 77004346

IUPAC5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1CCCN(c2ccc(F)cc2C(N)=NO)CC1
InChIInChI=1S/C14H20FN3O/c1-10-3-2-7-18(8-6-10)13-5-4-11(15)9-12(13)14(16)17-19/h4-5,9-10,19H,2-3,6-8H2,1H3,(H2,16,17)
InChIKeyVVNWLKSJKRHCIL-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.55
Rot. Bonds2

About 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide

5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide (PubChem CID 77004346) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
PubChem CID77004346
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1CCCN(c2ccc(F)cc2C(N)=NO)CC1
InChIInChI=1S/C14H20FN3O/c1-10-3-2-7-18(8-6-10)13-5-4-11(15)9-12(13)14(16)17-19/h4-5,9-10,19H,2-3,6-8H2,1H3,(H2,16,17)
InChIKeyVVNWLKSJKRHCIL-UHFFFAOYSA-N
XLogP2.55
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide (CID 77004346) is 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide is CC1CCCN(c2ccc(F)cc2C(N)=NO)CC1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide?
The InChIKey is VVNWLKSJKRHCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-10-3-2-7-18(8-6-10)13-5-4-11(15)9-12(13)14(16)17-19/h4-5,9-10,19H,2-3,6-8H2,1H3,(H2,16,17).
What are the key properties of 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide has a molecular weight of 265.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 77004346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).