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

C21H19ClFN3O3 — CID 56668592

IUPAC2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide
SMILESCOc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H19ClFN3O3/c1-13-7-9-16(21(25-13)29-15-8-10-18(23)17(22)11-15)20(26-27)24-12-14-5-3-4-6-19(14)28-2/h3-11,27H,12H2,1-2H3,(H,24,26)
InChIKeyZASLKQTTZMLPES-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.91
Rot. Bonds6

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

2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide (PubChem CID 56668592) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide
PubChem CID56668592
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide
SMILESCOc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H19ClFN3O3/c1-13-7-9-16(21(25-13)29-15-8-10-18(23)17(22)11-15)20(26-27)24-12-14-5-3-4-6-19(14)28-2/h3-11,27H,12H2,1-2H3,(H,24,26)
InChIKeyZASLKQTTZMLPES-UHFFFAOYSA-N
XLogP4.91
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.91
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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Related Compounds

N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methyl-2-(3-methyl-4-methylsulfanylphenoxy)pyridine-3-carboximidamide
CID 56682007
2-[(2-fluorophenyl)methoxy]-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide
CID 56672502
2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide
CID 56682010
2-(2,5-dichlorophenoxy)-N'-[(2,6-difluorophenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide
CID 56671972
N'-benzyl-N-hydroxy-6-methyl-2-(3-methylphenoxy)pyridine-3-carboximidamide
CID 56662107
N'-(cyclopropylmethyl)-N-hydroxy-6-methyl-2-naphthalen-2-yloxypyridine-3-carboximidamide
CID 56682339
2-dibenzofuran-2-yloxy-N-hydroxy-6-methyl-N'-(thiophen-2-ylmethyl)pyridine-3-carboximidamide
CID 56679439
2-(3,4-dichlorophenoxy)-6-methylpyridine-3-carboxylic acid
CID 62703441
2-(4-chlorophenoxy)-N-hydroxy-N'-(pyridin-2-ylmethyl)pyridine-3-carboximidamide
CID 56679059
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874149
N-[[5-bromo-2-(3-chloro-4-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 63878321
N-[[4-chloro-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]ethanamine
CID 114857375

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide (CID 56668592) is 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide is COc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide?
The InChIKey is ZASLKQTTZMLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-13-7-9-16(21(25-13)29-15-8-10-18(23)17(22)11-15)20(26-27)24-12-14-5-3-4-6-19(14)28-2/h3-11,27H,12H2,1-2H3,(H,24,26).
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide?
2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide has a molecular weight of 415.85 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-N-hydroxy-N'-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboximidamide is sourced from PubChem (CID 56668592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).