N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide

C13H15BrFN5O2 — CID 163537139

IUPACN-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide
SMILESC/N=C(/Nc1ccc(F)c(Br)c1)c1nonc1NCCOC
InChIInChI=1S/C13H15BrFN5O2/c1-16-12(18-8-3-4-10(15)9(14)7-8)11-13(20-22-19-11)17-5-6-21-2/h3-4,7H,5-6H2,1-2H3,(H,16,18)(H,17,20)
InChIKeyKFIZRMQKKPZZKF-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.52
Rot. Bonds6

About N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide

N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 163537139) has the molecular formula C13H15BrFN5O2 and a molecular weight of 372.20 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide
PubChem CID163537139
Molecular FormulaC13H15BrFN5O2
Molecular Weight372.20 g/mol
Exact Mass371.04
IUPAC NameN-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide
SMILESC/N=C(/Nc1ccc(F)c(Br)c1)c1nonc1NCCOC
InChIInChI=1S/C13H15BrFN5O2/c1-16-12(18-8-3-4-10(15)9(14)7-8)11-13(20-22-19-11)17-5-6-21-2/h3-4,7H,5-6H2,1-2H3,(H,16,18)(H,17,20)
InChIKeyKFIZRMQKKPZZKF-UHFFFAOYSA-N
XLogP2.52
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.52
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
(3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium
CID 163854672
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155566545
4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145042276
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 66615456
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide (CID 163537139) is N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide is C/N=C(/Nc1ccc(F)c(Br)c1)c1nonc1NCCOC.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is KFIZRMQKKPZZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5O2/c1-16-12(18-8-3-4-10(15)9(14)7-8)11-13(20-22-19-11)17-5-6-21-2/h3-4,7H,5-6H2,1-2H3,(H,16,18)(H,17,20).
What are the key properties of N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide?
N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 372.20 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 163537139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).