3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide

Base Information

• Chemical Name: 3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide
• CAS No.: 509093-77-0
• Molecular Formula: C26H25N5O3
• Molecular Weight: 455.516
• DSSTox Substance ID: DTXSID50436991
• Wikidata: Q27465664
• Pharos Ligand ID: F733HVQBGKHC
• ChEMBL ID: CHEMBL3735719
• Mol file: 509093-77-0.mol

Synonyms:509093-77-0;3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;CHEMBL3735719;SCHEMBL1923996;DTXSID50436991;BDBM50499204;Q27465664

Chemical Property of 3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide

Chemical Property:

• PKA: 11.31±0.43(Predicted)
• PSA: 99.47000
• Density: 1.33
• LogP: 6.01700
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 455.19573968
• Heavy Atom Count: 34
• Complexity: 703

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)CC2=CC3=C(C=C2)N(C(=N3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5

Technology Process of 3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide

There total 6 articles about 3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide 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:

4-fluoro-3-nitrobenzaldehyde (42564-51-2) → N-(1-Phenyl-5-piperidin-1-ylmethyl-1H-benzoimidazol-2-yl)-3-nitro-benzamide (509093-77-0)

Guidance literature:

Multi-step reaction with 5 steps

1: sodium tris(acetoxy)borohydride; acetic acid / 1,2-dichloro-ethane

2: N-ethyl-N,N-diisopropylamine / 150 °C

3: tin(II) chloride dihdyrate / ethanol; ethyl acetate / Reflux

4: acetonitrile; methanol; water

5: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide

With 4-methyl-morpholine; tin(II) chloride dihdyrate; sodium tris(acetoxy)borohydride; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; acetic acid; N-ethyl-N,N-diisopropylamine; In methanol; ethanol; water; ethyl acetate; 1,2-dichloro-ethane; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1016/j.bmcl.2015.10.060

Reference yield:

(4-fluoro-3-nitrophenyl)methanol (20274-69-5) → N-(1-Phenyl-5-piperidin-1-ylmethyl-1H-benzoimidazol-2-yl)-3-nitro-benzamide (509093-77-0)

Guidance literature:

Multi-step reaction with 6 steps

1: sodium hypochlorite; potassium bromide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / water; dichloromethane

2: sodium tris(acetoxy)borohydride; acetic acid / 1,2-dichloro-ethane

3: N-ethyl-N,N-diisopropylamine / 150 °C

4: tin(II) chloride dihdyrate / ethanol; ethyl acetate / Reflux

5: acetonitrile; methanol; water

6: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide

With 4-methyl-morpholine; sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tin(II) chloride dihdyrate; sodium tris(acetoxy)borohydride; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; acetic acid; N-ethyl-N,N-diisopropylamine; potassium bromide; In methanol; ethanol; dichloromethane; water; ethyl acetate; 1,2-dichloro-ethane; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1016/j.bmcl.2015.10.060

Reference yield:

3-nitro-4-fluorobenzoic acid (453-71-4) → N-(1-Phenyl-5-piperidin-1-ylmethyl-1H-benzoimidazol-2-yl)-3-nitro-benzamide (509093-77-0)

Guidance literature:

Multi-step reaction with 7 steps

1: borane-THF / tetrahydrofuran

2: sodium hypochlorite; potassium bromide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / water; dichloromethane

3: sodium tris(acetoxy)borohydride; acetic acid / 1,2-dichloro-ethane

4: N-ethyl-N,N-diisopropylamine / 150 °C

5: tin(II) chloride dihdyrate / ethanol; ethyl acetate / Reflux

6: acetonitrile; methanol; water

7: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide

With 4-methyl-morpholine; sodium hypochlorite; borane-THF; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tin(II) chloride dihdyrate; sodium tris(acetoxy)borohydride; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; acetic acid; N-ethyl-N,N-diisopropylamine; potassium bromide; In tetrahydrofuran; methanol; ethanol; dichloromethane; water; ethyl acetate; 1,2-dichloro-ethane; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1016/j.bmcl.2015.10.060

upstream raw materials:

1-phenyl-5-piperidin-1-ylmethyl-1H-benzoimidazol-2-ylamine

3-nitrobenzoic acid

(4-fluoro-3-nitrophenyl)methanol

3-nitro-4-fluorobenzoic acid

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