N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide

C19H19FN4O4 — CID 161276322

IUPACN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1cc(/N=C(\NO)c2nonc2COCCOc2ccccc2)ccc1F
InChIInChI=1S/C19H19FN4O4/c1-13-11-14(7-8-16(13)20)21-19(22-25)18-17(23-28-24-18)12-26-9-10-27-15-5-3-2-4-6-15/h2-8,11,25H,9-10,12H2,1H3,(H,21,22)
InChIKeyQYVULMRUYRHEBB-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.17
Rot. Bonds8

About N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide

N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 161276322) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID161276322
Molecular FormulaC19H19FN4O4
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC NameN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1cc(/N=C(\NO)c2nonc2COCCOc2ccccc2)ccc1F
InChIInChI=1S/C19H19FN4O4/c1-13-11-14(7-8-16(13)20)21-19(22-25)18-17(23-28-24-18)12-26-9-10-27-15-5-3-2-4-6-15/h2-8,11,25H,9-10,12H2,1H3,(H,21,22)
InChIKeyQYVULMRUYRHEBB-UHFFFAOYSA-N
XLogP3.17
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158752739
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-methoxyphenoxy)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581877
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581924
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157479978
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide
CID 158061534
4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073
4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 136600077
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330591
3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 142341959
N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159803032

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide (CID 161276322) is N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide is Cc1cc(/N=C(\NO)c2nonc2COCCOc2ccccc2)ccc1F.
What is the InChIKey of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is QYVULMRUYRHEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4/c1-13-11-14(7-8-16(13)20)21-19(22-25)18-17(23-28-24-18)12-26-9-10-27-15-5-3-2-4-6-15/h2-8,11,25H,9-10,12H2,1H3,(H,21,22).
What are the key properties of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide?
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 386.38 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 161276322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).