5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide

C13H19FN4O — CID 55234100

IUPAC5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide
SMILESCN1CCCN(c2ccc(F)cc2/C(N)=N/O)CC1
InChIInChI=1S/C13H19FN4O/c1-17-5-2-6-18(8-7-17)12-4-3-10(14)9-11(12)13(15)16-19/h3-4,9,19H,2,5-8H2,1H3,(H2,15,16)
InChIKeyFODLQSZQHUHQPS-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.06
Rot. Bonds2

About 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide

5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide (PubChem CID 55234100) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide
PubChem CID55234100
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide
SMILESCN1CCCN(c2ccc(F)cc2/C(N)=N/O)CC1
InChIInChI=1S/C13H19FN4O/c1-17-5-2-6-18(8-7-17)12-4-3-10(14)9-11(12)13(15)16-19/h3-4,9,19H,2,5-8H2,1H3,(H2,15,16)
InChIKeyFODLQSZQHUHQPS-UHFFFAOYSA-N
XLogP1.06
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.06
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': '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-methyl-1,4-diazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide (CID 55234100) is 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide is CN1CCCN(c2ccc(F)cc2/C(N)=N/O)CC1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide?
The InChIKey is FODLQSZQHUHQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-17-5-2-6-18(8-7-17)12-4-3-10(14)9-11(12)13(15)16-19/h3-4,9,19H,2,5-8H2,1H3,(H2,15,16).
What are the key properties of 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide has a molecular weight of 266.32 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 55234100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).