N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide

C22H22FN3O3 — CID 56657954

IUPACN'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide
SMILESCCOc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-3-28-20-7-5-4-6-16(20)14-24-21(26-27)19-13-8-15(2)25-22(19)29-18-11-9-17(23)10-12-18/h4-13,27H,3,14H2,1-2H3,(H,24,26)
InChIKeyBIAGIVAYOOTDOD-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.65
Rot. Bonds7

About N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide

N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide (PubChem CID 56657954) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide
PubChem CID56657954
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide
SMILESCCOc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-3-28-20-7-5-4-6-16(20)14-24-21(26-27)19-13-8-15(2)25-22(19)29-18-11-9-17(23)10-12-18/h4-13,27H,3,14H2,1-2H3,(H,24,26)
InChIKeyBIAGIVAYOOTDOD-UHFFFAOYSA-N
XLogP4.65
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide?
The IUPAC name of N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide (CID 56657954) is N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide.
What is the SMILES notation for N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide?
The canonical SMILES for N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide is CCOc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1ccc(F)cc1.
What is the InChIKey of N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide?
The InChIKey is BIAGIVAYOOTDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-28-20-7-5-4-6-16(20)14-24-21(26-27)19-13-8-15(2)25-22(19)29-18-11-9-17(23)10-12-18/h4-13,27H,3,14H2,1-2H3,(H,24,26).
What are the key properties of N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide?
N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide has a molecular weight of 395.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-hydroxy-6-methylpyridine-3-carboximidamide is sourced from PubChem (CID 56657954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).