X4BR6Mdz9G

Base Information

• Chemical Name: X4BR6Mdz9G
• CAS No.: 315719-45-0
• Molecular Formula: C₂₉H₃₉N₃O
• Molecular Weight: 445.648
• UNII: X4BR6MDZ9G
• Nikkaji Number: J1.375.664C
• Mol file: 315719-45-0.mol

Synonyms:X4BR6MDZ9G;MF-10058;UNII-X4BR6MDZ9G;MF10058;5H-Dibenz(b,f)azepine, 5-((4-(4-(diethylamino)butyl)-1-piperidinyl)acetyl)-;1-Benzo(b)(1)benzazepin-11-yl-2-(4-(4-(diethylamino)butyl)piperidin-1-yl)ethanone;1-(2-Azatricyclo(9.4.0.0(3,8))pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl)-2-(4-(4-(diethylamino)butyl)piperidin-1-yl)ethan-1-one;315719-45-0;L020227

Chemical Property of X4BR6Mdz9G

Chemical Property:

• XLogP3: 5.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 445.309312876
• Heavy Atom Count: 33
• Complexity: 596

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C=CC4=CC=CC=C42

Technology Process of X4BR6Mdz9G

There total 9 articles about X4BR6Mdz9G 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: 88.0%

2-chloro-1-(5H-dibenzo[b,f]azepin-5-yl)ethan-1-one (41216-96-0) + 4-<4-(diethylamino)butyl>piperidine (122374-02-1) → 5-{4-[4-(diethylamino)butyl]-1-piperidinyl}acetyl-5H-dibenz[b,f]azepine (315719-45-0)

Guidance literature:

With sodium carbonate; sodium iodide; In acetonitrile; for 1.5h; Heating;

DOI:10.1248/cpb.48.1611

Reference yield:

1-phenylmethyl-4-piperidone (3612-20-2) → 5-{4-[4-(diethylamino)butyl]-1-piperidinyl}acetyl-5H-dibenz[b,f]azepine (315719-45-0)

Guidance literature:

Multi-step reaction with 8 steps

1: 63 percent / NaOEt / ethanol / 1.75 h / 5 - 20 °C

2: 97 percent / H₂ / 10 percent Pd/C / ethanol / 8 h / 20 °C

3: 86 percent / NaI; Na₂CO₃ / dimethylformamide / 6 h / 20 °C

4: 96 percent / LiAlH₄ / tetrahydrofuran / 1 h / 20 °C

5: Et₃N / tetrahydrofuran / 0.75 h / 0 - 5 °C

6: acetonitrile / 6 h / Heating

7: 90 percent / ammonium formate / 10 percent Pd/C / methanol / 0.5 h / Heating

8: 88 percent / Na₂CO₃; NaI / acetonitrile / 1.5 h / Heating

With lithium aluminium tetrahydride; hydrogen; sodium ethanolate; ammonium formate; sodium carbonate; triethylamine; sodium iodide; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; N,N-dimethyl-formamide; acetonitrile; 1: Horner-Emmons reaction;

DOI:10.1248/cpb.48.1611

Reference yield:

ethyl 4-(piperidin-4-yl)butyrate (91370-63-7) → 5-{4-[4-(diethylamino)butyl]-1-piperidinyl}acetyl-5H-dibenz[b,f]azepine (315719-45-0)

Guidance literature:

Multi-step reaction with 6 steps

1: 86 percent / NaI; Na₂CO₃ / dimethylformamide / 6 h / 20 °C

2: 96 percent / LiAlH₄ / tetrahydrofuran / 1 h / 20 °C

3: Et₃N / tetrahydrofuran / 0.75 h / 0 - 5 °C

4: acetonitrile / 6 h / Heating

5: 90 percent / ammonium formate / 10 percent Pd/C / methanol / 0.5 h / Heating

6: 88 percent / Na₂CO₃; NaI / acetonitrile / 1.5 h / Heating

With lithium aluminium tetrahydride; ammonium formate; sodium carbonate; triethylamine; sodium iodide; palladium on activated charcoal; In tetrahydrofuran; methanol; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1248/cpb.48.1611

upstream raw materials:

2-chloro-1-(5H-dibenzo[b,f]azepin-5-yl)ethan-1-one

4-<4-(diethylamino)butyl>piperidine

1-phenylmethyl-4-piperidone

dibenzoazepine