N-[1-[[(Cyanoamino)(5-quinolinylimino)methyl]amino]-2,2-dimethylpropyl]-4-(methylthio)benzeneacetamide

Base Information

• Chemical Name: N-[1-[[(Cyanoamino)(5-quinolinylimino)methyl]amino]-2,2-dimethylpropyl]-4-(methylthio)benzeneacetamide
• CAS No.: 861393-29-5
• Molecular Formula: C₂₅H₂₈N₆OS
• Molecular Weight: 460.603
• ChEMBL ID: CHEMBL490741
• DSSTox Substance ID: DTXSID201112230

Synonyms:CHEMBL490741;SCHEMBL6407169;DTXSID201112230;BDBM50413965;861393-29-5;N-[1-[[(Cyanoamino)(5-quinolinylimino)methyl]amino]-2,2-dimethylpropyl]-4-(methylthio)benzeneacetamide

Chemical Property of N-[1-[[(Cyanoamino)(5-quinolinylimino)methyl]amino]-2,2-dimethylpropyl]-4-(methylthio)benzeneacetamide

Chemical Property:

• XLogP3: 5.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 460.20453071
• Heavy Atom Count: 33
• Complexity: 718

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C(NC(=O)CC1=CC=C(C=C1)SC)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3
• Isomeric SMILES: CC(C)(C)C(NC(=O)CC1=CC=C(C=C1)SC)/N=C(\NC#N)/NC2=CC=CC3=C2C=CC=N3

Technology Process of N-[1-[[(Cyanoamino)(5-quinolinylimino)methyl]amino]-2,2-dimethylpropyl]-4-(methylthio)benzeneacetamide

There total 2 articles about N-[1-[[(Cyanoamino)(5-quinolinylimino)methyl]amino]-2,2-dimethylpropyl]-4-(methylthio)benzeneacetamide 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:

N-[1-(1H-1,2,3-benzotriazol-1-yl)-2,2-dimethylpropyl]-2-(4-methylthiophenyl)acetamide (861393-63-7) + N′′-cyano-N-5-quinolinylguanidine (861393-75-1) → N-(1-{[(cyanoimino)(5-quinolinylamino)methyl]amino}-2,2-dimethylpropyl)-2-[4-(methylthio)phenyl]acetamide (861393-29-5)

Guidance literature:

With caesium carbonate; In acetonitrile; at 23 ℃; for 10h;

DOI:10.1021/jm8015848

Reference yield:

→ N-(1-{[(cyanoimino)(5-quinolinylamino)methyl]amino}-2,2-dimethylpropyl)-2-[4-(methylthio)phenyl]acetamide (861393-29-5)

Guidance literature:

upstream raw materials:

N-[1-(1H-1,2,3-benzotriazol-1-yl)-2,2-dimethylpropyl]-2-(4-methylthiophenyl)acetamide

N′′-cyano-N-5-quinolinylguanidine

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