Fipexide
C20H21ClN2O4
34161-24-5 Copyright (C) 2024 ACS
 27 30  0  0  0  0  0  0  0  0999 V2000
    6.3709    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0395    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3732    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7080    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    4.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7068    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0405    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7068    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3743    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0405    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3743    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  5 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
34161-24-5

> <cas.index.name>
Ethanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)-

> <molecular.formula>
C20H21ClN2O4

> <molecular.weight>
388.85

> <boiling.point.predicted>
559.324±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.342±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
6.101±0.10    Most Basic Temp: 25 °C

$$$$
