3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide

C13H20FN3O3 — CID 106161719

IUPAC3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCOCC(CCO)NCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O3/c1-20-8-11(4-5-18)16-7-10-3-2-9(6-12(10)14)13(15)17-19/h2-3,6,11,16,18-19H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyLUSYJOCEVHEUKX-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.41
Rot. Bonds8

About 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 106161719) has the molecular formula C13H20FN3O3 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID106161719
Molecular FormulaC13H20FN3O3
Molecular Weight285.32 g/mol
Exact Mass285.15
IUPAC Name3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCOCC(CCO)NCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O3/c1-20-8-11(4-5-18)16-7-10-3-2-9(6-12(10)14)13(15)17-19/h2-3,6,11,16,18-19H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyLUSYJOCEVHEUKX-UHFFFAOYSA-N
XLogP0.41
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-chloro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161712
3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031929
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 106230912
3-fluoro-N'-hydroxy-4-[(2-methoxyethylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816593
3-fluoro-4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 65049143
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81407925
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide (CID 106161719) is 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide is COCC(CCO)NCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is LUSYJOCEVHEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3/c1-20-8-11(4-5-18)16-7-10-3-2-9(6-12(10)14)13(15)17-19/h2-3,6,11,16,18-19H,4-5,7-8H2,1H3,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 285.32 g/mol, XLogP of 0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106161719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).