N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

Base Information

• Chemical Name: N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
• CAS No.: 66404-54-4
• Molecular Formula: C19H20N4O3
• Molecular Weight: 352.3871

Synonyms:66404-54-4;BRN 5649438;N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate;N(sup 6)-(4-Methoxyphenyl)carbamoyl-3-phenylisopropylsydnone imine;N-((p-Methoxyphenyl)carbamoyl)-3-(alpha-methylphenethyl)sidnone imine;N-(((4-Methoxyphenyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)sydnone imine;Sydnone imine, N-(((4-methoxyphenyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)-;SCHEMBL7556941;LS-148383

Chemical Property of N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

Chemical Property:

• PSA: 81.65000
• LogP: 3.49420
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 352.15354051
• Heavy Atom Count: 26
• Complexity: 448

Purity/Quality:

99% ^*data from raw suppliers

N-[[(4-Methoxyphenyl)amino]carbonyl]-3-(1-methyl-2-phenylethyl)sydnoneImine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=C(C=C3)OC)[O-]
• Isomeric SMILES: CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)/N=C(/NC3=CC=C(C=C3)OC)\[O-]

Technology Process of N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

There total 2 articles about N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

4-Methoxyphenyl isocyanate (5416-93-3) + 3-(α-methylphenethyl)sydnone imine hydrochloride (3441-64-3,30081-25-5) → 3-(1-methyl-2-phenylethyl)-5-[[(4-methoxyphenylamino)carbonyl]amino]-1,2,3-oxadiazolium (66404-54-4)

Guidance literature:

With pyridine; at 20 ℃; Inert atmosphere; Cooling with ice;

DOI:10.1002/ardp.200800144

Reference yield:

→ 3-(1-methyl-2-phenylethyl)-5-[[(4-methoxyphenylamino)carbonyl]amino]-1,2,3-oxadiazolium (66404-54-4)

Guidance literature:

/Z0136811771/,/BRN= 471494/,Pyridin;

DOI:10.1007/BF00945323

Reference yield: 59.0%

3-(1-methyl-2-phenylethyl)-5-[[(4-methoxyphenylamino)carbonyl]amino]-1,2,3-oxadiazolium (66404-54-4) → 3-(1-methyl-2-phenylethyl)-5-[[(4-hydroxyphenylamino)carbonyl]amino]-1,2,3-oxadiazolium

Guidance literature:

With aluminum (III) chloride; ethanethiol; In dichloromethane; at 0 - 20 ℃;

DOI:10.1002/ardp.200800144

upstream raw materials:

4-Methoxyphenyl isocyanate

3-(α-methylphenethyl)sydnone imine hydrochloride

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