N,N-dimethyl-N'-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)guanidine | 137588-41-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N,N-dimethyl-N'-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)guanidine
• 英文别名: 1,1-dimethyl-2-(5-oxo-4,4-diphenyl-1H-imidazol-2-yl)guanidine
• CAS: 137588-41-1
• 化学式: C₁₈H₁₉N₅O
• 分子量: 321.382
• InChiKey: NNXPROXCNPTXAE-UHFFFAOYSA-N

物化性质

• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  83.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  nickel(II) chloride hexahydrate 、 N,N-dimethyl-N'-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)guanidine 在 aq. NH₃ 作用下， 以 乙醇 、 水 为溶剂， 以42%的产率得到bis(N,N-dimethyl-N'-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)guanidino)nickel(II)-2-dimethyl sulfoxide
  参考文献：
  名称：

  Towards a system for the systematic structural study of intermolecular interactions in crystals of transition metal complexes

  摘要：

  报告了铜(II)和镍(II)的假大环配合物，其中一种配合物含有双齿配体 N-(4-氧代-5,5-二苯基-4,5-二氢-1H-咪唑-2-基)氨基甲酸甲酯和 N,N-二甲基-N′-(4-氧代-5,5-二苯基-4,5-二氢-1H-咪唑-2-基)胍、和 N,N-二甲基-N′-(4-氧代-5,5-二苯基-4,5-二氢-1H-咪唑-2-基)胍的 X 射线结构进行了比较。这些络合物的一个特点是能够形成氢键链或相邻络合物通过苯基 "环抱 "连接的链。此外，还讨论了配体结构的微小变化或从不同溶剂中结晶时产生的超分子结构变化。

  DOI：

  10.1039/b503381k
• 作为产物：
  描述：

  二甲双胍 、 安息香精油 在 氧气 作用下， 以 乙醇 为溶剂， 反应 10.0h， 以25%的产率得到N,N-dimethyl-N'-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)guanidine
  参考文献：
  名称：

  �ber Reaktionen von Alkylbiguaniden mit Benzoin beimpH der Biguanidbasen

  摘要：

  Alkylbiguanides 2 a-e react with benzoin (1) at the pH of the base in different ways. 1 undergoes in presence of 2 a, c oxidation to benzoic acid which reacts with the bases 2 a, c to yield 4-phenyl-1,3,5-triazinamines 3 c, 4 c; in presence of 2 b 1 is transformed to benzil, which reacts with 2 b under rearrangement to yield 1-(4-oxo-5,5-diphenyl-2-imidazolin-2-yl)-3,3-dimethylguanidine (5 b). However, the cycloalkylbiguanides 2 d, e react in presence of nitrogen as well as oxygen with 1 to yield piperidine-1-[N-(4,5-diphenylimidazol-2-yl)-carboxamidine] (7 d), resp. morpholine-4-[N-(4,5-diphenylimidazol-2-yl)-carboxamidine] (7 e). The structure of 7 e was established by means of an X-ray structure analysis. All proton- and carbon resonances were assigned on the basis of 2-dimensional NMR data.

  DOI：

  10.1007/bf00811115

文献信息

• �ber Reaktionen von Alkylbiguaniden mit Benzoin beimpH der Biguanidbasen
  作者：H. W. Schramm、M. Schubert-Zsilavecz、A. I. Saracoglu、Ch. Kratky

  DOI：10.1007/bf00811115

  日期：1991.12

  Alkylbiguanides 2 a-e react with benzoin (1) at the pH of the base in different ways. 1 undergoes in presence of 2 a, c oxidation to benzoic acid which reacts with the bases 2 a, c to yield 4-phenyl-1,3,5-triazinamines 3 c, 4 c; in presence of 2 b 1 is transformed to benzil, which reacts with 2 b under rearrangement to yield 1-(4-oxo-5,5-diphenyl-2-imidazolin-2-yl)-3,3-dimethylguanidine (5 b). However, the cycloalkylbiguanides 2 d, e react in presence of nitrogen as well as oxygen with 1 to yield piperidine-1-[N-(4,5-diphenylimidazol-2-yl)-carboxamidine] (7 d), resp. morpholine-4-[N-(4,5-diphenylimidazol-2-yl)-carboxamidine] (7 e). The structure of 7 e was established by means of an X-ray structure analysis. All proton- and carbon resonances were assigned on the basis of 2-dimensional NMR data.
• Towards a system for the systematic structural study of intermolecular interactions in crystals of transition metal complexes
  作者：Michael M. Bishop、Leonard F. Lindoy、Andrew Parkin、Peter Turner

  DOI：10.1039/b503381k

  日期：——

  Pseudo-macrocyclic complexes of copper(II), and in one instance nickel(II), incorporating the bidentate ligands methyl N-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)imidocarbamate and N,N-dimethyl-N′-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)guanidine are reported and their X-ray structures compared with those previously reported for related complexes of two N-(4-oxo- 5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)alkanimidamides. A feature of these complexes is that they are capable of forming hydrogen bonded chains or chains in which adjacent complexes are linked by phenyl ‘embraces’. Changes in supramolecular structure arising from small changes in ligand structure or on crystallisation from different solvents are also discussed.

  报告了铜(II)和镍(II)的假大环配合物，其中一种配合物含有双齿配体 N-(4-氧代-5,5-二苯基-4,5-二氢-1H-咪唑-2-基)氨基甲酸甲酯和 N,N-二甲基-N′-(4-氧代-5,5-二苯基-4,5-二氢-1H-咪唑-2-基)胍、和 N,N-二甲基-N′-(4-氧代-5,5-二苯基-4,5-二氢-1H-咪唑-2-基)胍的 X 射线结构进行了比较。这些络合物的一个特点是能够形成氢键链或相邻络合物通过苯基 "环抱 "连接的链。此外，还讨论了配体结构的微小变化或从不同溶剂中结晶时产生的超分子结构变化。