5-[3-(4-Benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

Base Information

• Chemical Name: 5-[3-(4-Benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
• CAS No.: 302799-86-6
• Molecular Formula: C22H23N3O
• Molecular Weight: 345.43800
• DSSTox Substance ID: DTXSID30432052
• Nikkaji Number: J1.431.113K
• Wikidata: Q82246123
• Pharos Ligand ID: PCMCSQKB2BBQ
• ChEMBL ID: CHEMBL117260
• Mol file: 302799-86-6.mol

Synonyms:5-(3-(4-benzylpiperidin-1-yl)prop-1-ynyl)-1,3-dihydrobenzimidazol-2-one;5-BzPPDO

Chemical Property of 5-[3-(4-Benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

Chemical Property:

• Boiling Point: 440.4±38.0 °C(Predicted)
• PKA: 11.51±0.30(Predicted)
• PSA: 51.89000
• Density: 1.24±0.1 g/cm3(Predicted)
• LogP: 3.10030
• Storage Temp.: Store at RT
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 345.184112366
• Heavy Atom Count: 26
• Complexity: 548

Purity/Quality:

99%, ^*data from raw suppliers

TCS 46b ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC1CC2=CC=CC=C2)CC#CC3=CC4=C(C=C3)NC(=O)N4
• Uses: TCS 46b is a subtype-selective NR1A/NR2B NMDA receptor antagonist.

Technology Process of 5-[3-(4-Benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

There total 6 articles about 5-[3-(4-Benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one 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: 64.0%

phosgene (75-44-5) + 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]benzene-1,2-diamine (302799-85-5) → 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydro-2H-benzimidazol-2-one (302799-86-6)

Guidance literature:

In dichloromethane; toluene; at 20 ℃;

DOI:10.1016/j.bmc.2003.09.036

Reference yield: 61.0%

1,1'-carbonyldiimidazole (530-62-1) + 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]benzene-1,2-diamine (302799-85-5) → 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydro-2H-benzimidazol-2-one (302799-86-6)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1021/jm000023o

Reference yield:

4-Bromo-2-nitroaniline (875-51-4) → 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydro-2H-benzimidazol-2-one (302799-86-6)

Guidance literature:

Multi-step reaction with 3 steps

1: Pd(PPh₃)4

2: Raney-Ni

3: toluene; CH₂Cl₂

With nickel; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In dichloromethane; toluene; 1: Sonogashira coupling;

DOI:10.1002/jlcr.652

upstream raw materials:

1,1'-carbonyldiimidazole

4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]benzene-1,2-diamine

phosgene

4-benzylpyperidine

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