Methyl 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(4-ethyl-1-piperazinyl)benz...
C24H31N3O4
767299-99-0 Copyright (C) 2025 ACS
 31 33  0  0  0  0  0  0  0  0999 V2000
    6.9302    8.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   12.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6201    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
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 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
> <cas.rn>
767299-99-0

> <ca.index.name>
Benzoic acid, 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(4-ethyl-1-piperazinyl)-, methyl ester

> <molecular.formula>
C24H31N3O4

> <smiles.canonical>
O=C(OC)C1=CC=C(C(=C1)NC(=O)COC2=CC=C(C=C2C)C)N3CCN(CC)CC3

> <molecular.weight>
425.52

> <boiling.point.predicted>
628.801±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.175±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.732±0.70    Most Acidic Temp: 25 °C

$$$$
