3-((2-(dimethylamino)ethyl)amino)-4-((2-(4-hydroxyphenyl)ethyl)amino)cyclobut-3-ene-1,2-dione | 1512870-54-0

• 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: 3-((2-(dimethylamino)ethyl)amino)-4-((2-(4-hydroxyphenyl)ethyl)amino)cyclobut-3-ene-1,2-dione
• 英文别名: 3-[2-(Dimethylamino)ethylamino]-4-[2-(4-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione；3-[2-(dimethylamino)ethylamino]-4-[2-(4-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
• CAS: 1512870-54-0
• 化学式: C₁₆H₂₁N₃O₃
• 分子量: 303.361
• InChiKey: REAHVYMWOLLAEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  22
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  81.7
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-(3-(dimethylamino)ethylamino)-4-ethoxy-3-cyclobutene-1,2-dione 、 对羟基苯乙胺 以 乙醇 为溶剂， 生成 3-((2-(dimethylamino)ethyl)amino)-4-((2-(4-hydroxyphenyl)ethyl)amino)cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Single-Stranded Molecular Helical Assembly from a Self-Complementary Squaramide Compound

  摘要：

  A new helical crystal structure of a disquaramide compound has been solved by means of direct methods from powder X-ray diffraction data. It contains a racemic mixture of alternating clock/anticlockwise rotating helices which are formed through an unprecedented combination of strong squaramide-squaramide and amine phenol interactions, both in a head-to-tail fashion.

  DOI：

  10.1021/cg401639g