5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide

C13H19FN4O — CID 77032922

IUPAC5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
SMILESCN1CCC(NCc2ccc(F)cc2C(N)=NO)C1
InChIInChI=1S/C13H19FN4O/c1-18-5-4-11(8-18)16-7-9-2-3-10(14)6-12(9)13(15)17-19/h2-3,6,11,16,19H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyZSTKMICMVWQNOQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.71
Rot. Bonds4

About 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 77032922) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID77032922
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
SMILESCN1CCC(NCc2ccc(F)cc2C(N)=NO)C1
InChIInChI=1S/C13H19FN4O/c1-18-5-4-11(8-18)16-7-9-2-3-10(14)6-12(9)13(15)17-19/h2-3,6,11,16,19H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyZSTKMICMVWQNOQ-UHFFFAOYSA-N
XLogP0.71
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
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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Related Compounds

5-fluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77055285
3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77032481
5-fluoro-N'-hydroxy-2-[[(3-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 77029815
5-fluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzenecarboximidamide
CID 76994502
2-[(1-cyclopentylethylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029528
5-fluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]benzenecarboximidamide
CID 106361756
2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77099054
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994220
5-fluoro-N'-hydroxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 76997460
2-[(2,3-dimethylpiperidin-1-yl)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994486
5-fluoro-N'-hydroxy-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 106836113
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide (CID 77032922) is 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide is CN1CCC(NCc2ccc(F)cc2C(N)=NO)C1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is ZSTKMICMVWQNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-18-5-4-11(8-18)16-7-9-2-3-10(14)6-12(9)13(15)17-19/h2-3,6,11,16,19H,4-5,7-8H2,1H3,(H2,15,17).
What are the key properties of 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 266.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77032922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).