N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide

C18H17ClFN5O2 — CID 135581924

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCCc1ccccc1
InChIInChI=1S/C18H17ClFN5O2/c19-14-10-13(6-7-15(14)20)22-18(23-26)17-16(24-27-25-17)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21,26H,8-9,11H2,(H,22,23)
InChIKeyYQWGECSACRSMOC-UHFFFAOYSA-N
MW389.82 g/mol
LogP3.25
Rot. Bonds7

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135581924) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135581924
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCCc1ccccc1
InChIInChI=1S/C18H17ClFN5O2/c19-14-10-13(6-7-15(14)20)22-18(23-26)17-16(24-27-25-17)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21,26H,8-9,11H2,(H,22,23)
InChIKeyYQWGECSACRSMOC-UHFFFAOYSA-N
XLogP3.25
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135693453
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869107
N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342628
N'-(3-chloro-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158091560
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-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306227
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160779501
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137092456
4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507149
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342234

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 135581924) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCCc1ccccc1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YQWGECSACRSMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c19-14-10-13(6-7-15(14)20)22-18(23-26)17-16(24-27-25-17)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21,26H,8-9,11H2,(H,22,23).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 389.82 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135581924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).