N-[(1R)-1-(3-Methoxyphenyl)ethyl]-4-(4-pyridinyl)benzamide
C21H20N2O2
1127308-52-4 Copyright (C) 2025 ACS
 25 27  0  0  1  0  0  0  0  0999 V2000
    8.0021    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    5.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <cas.rn>
1127308-52-4

> <ca.index.name>
Benzamide, N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(4-pyridinyl)-

> <molecular.formula>
C21H20N2O2

> <smiles.canonical>
O=C(NC(C=1C=CC=C(OC)C1)C)C=2C=CC(=CC2)C=3C=CN=CC3

> <smiles.isomeric>
C(N[C@H](C)C1=CC(OC)=CC=C1)(=O)C2=CC=C(C=C2)C=3C=CN=CC3

> <molecular.weight>
332.40

> <boiling.point.predicted>
541.942±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.145±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.405±0.46    Most Acidic Temp: 25 °C

$$$$
