4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

C13H20FN3O2 — CID 77017437

IUPAC4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCOCCN(CC)c1ccc(C(N)=NO)cc1F
InChIInChI=1S/C13H20FN3O2/c1-3-17(7-8-19-4-2)12-6-5-10(9-11(12)14)13(15)16-18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H2,15,16)
InChIKeyXJGJKLQGKPRODQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.78
Rot. Bonds7

About 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77017437) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77017437
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCOCCN(CC)c1ccc(C(N)=NO)cc1F
InChIInChI=1S/C13H20FN3O2/c1-3-17(7-8-19-4-2)12-6-5-10(9-11(12)14)13(15)16-18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H2,15,16)
InChIKeyXJGJKLQGKPRODQ-UHFFFAOYSA-N
XLogP1.78
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[ethyl(2-hydroxyethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 54879747
4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 55227881
1-[4-[2-ethoxyethyl(ethyl)amino]-3-fluorophenyl]ethanone
CID 63697407
2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-6-methylpyridine-4-carboximidamide
CID 137013571
3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82799716
4-(3-ethoxypropoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666346
4-bromo-2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904069
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76904138
2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 77017432
3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 81055754
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169
N-(2-ethoxyethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 81062151

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 77017437) is 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is CCOCCN(CC)c1ccc(C(N)=NO)cc1F.
What is the InChIKey of 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is XJGJKLQGKPRODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-3-17(7-8-19-4-2)12-6-5-10(9-11(12)14)13(15)16-18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H2,15,16).
What are the key properties of 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 269.32 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77017437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).