
 CHEMBL1258495

 64 66  0  0  0  0  0  0  0  0999 V2000
    1.6621    5.3596    5.0960 C   0  0  0  0  0
    0.9823    6.5444    4.4760 C   0  0  0  0  0
    1.2647    6.9204    3.1556 C   0  0  0  0  0
    0.6499    8.0448    2.5741 C   0  0  0  0  0
   -0.2307    8.8342    3.3425 C   0  0  0  0  0
   -0.4866    8.4616    4.6731 C   0  0  0  0  0
    0.1090    7.3293    5.2308 C   0  0  0  0  0
   -0.8928   10.0738    2.8035 C   0  0  0  0  0
    0.9746    8.4001    1.1560 C   0  0  0  0  0
    1.0310    9.5680    0.7924 O   0  0  0  0  0
    1.2023    7.3380    0.3013 N   0  0  0  0  0
    1.5150    7.5321   -1.1019 C   0  0  0  0  0
    2.8938    6.9839   -1.4683 C   0  0  0  0  0
    4.0644    7.5975   -0.6895 C   0  0  0  0  0
    4.2136    9.1136   -0.8926 C   0  0  0  0  0
    5.4306    9.6444   -0.2538 N   0  0  0  0  0
    5.6758   11.0510   -0.6672 C   0  0  0  0  0
    4.6895   12.1015   -0.0986 C   0  0  0  0  0
    4.5797   12.0121    1.3711 N   0  0  0  0  0
    4.3907   10.6405    1.8778 C   0  0  0  0  0
    5.3613    9.6233    1.2281 C   0  0  0  0  0
    5.3323   12.9342    2.1003 C   0  0  0  0  0
    4.9785   14.3028    2.1109 C   0  0  0  0  0
    5.7721   15.2313    2.8085 C   0  0  0  0  0
    6.8855   14.8185    3.5356 C   0  0  0  0  0
    7.2265   13.4685    3.5791 C   0  0  0  0  0
    6.4508   12.5469    2.8599 C   0  0  0  0  0
    8.4168   13.0171    4.3720 C   0  0  0  0  0
    3.7558   14.8181    1.3972 C   0  0  0  0  0
    1.9177    4.6126    4.3370 H   0  0  0  0  0
    1.0047    4.8706    5.8230 H   0  0  0  0  0
    2.5788    5.6763    5.6033 H   0  0  0  0  0
    1.9922    6.3432    2.5910 H   0  0  0  0  0
   -1.1554    9.0592    5.2905 H   0  0  0  0  0
   -0.1078    7.0722    6.2659 H   0  0  0  0  0
   -1.6426   10.4604    3.5015 H   0  0  0  0  0
   -1.4122    9.8571    1.8656 H   0  0  0  0  0
   -0.1528   10.8645    2.6498 H   0  0  0  0  0
    1.0007    6.3986    0.6152 H   0  0  0  0  0
    1.4307    8.5875   -1.3777 H   0  0  0  0  0
    0.7498    6.9896   -1.6682 H   0  0  0  0  0
    3.0584    7.1297   -2.5424 H   0  0  0  0  0
    2.9032    5.9004   -1.2943 H   0  0  0  0  0
    4.9872    7.1002   -1.0163 H   0  0  0  0  0
    3.9409    7.3561    0.3718 H   0  0  0  0  0
    3.3194    9.6367   -0.5454 H   0  0  0  0  0
    4.2809    9.2889   -1.9740 H   0  0  0  0  0
    5.6878   11.1193   -1.7621 H   0  0  0  0  0
    6.6920   11.3196   -0.3478 H   0  0  0  0  0
    5.0129   13.0944   -0.4308 H   0  0  0  0  0
    3.6930   11.9433   -0.5275 H   0  0  0  0  0
    4.4778   10.5998    2.9704 H   0  0  0  0  0
    3.3615   10.3438    1.6557 H   0  0  0  0  0
    6.3779    9.8137    1.5922 H   0  0  0  0  0
    5.1283    8.6196    1.5967 H   0  0  0  0  0
    5.5094   16.2873    2.8008 H   0  0  0  0  0
    7.4760   15.5546    4.0756 H   0  0  0  0  0
    6.7481   11.5045    2.8905 H   0  0  0  0  0
    8.5172   11.9269    4.3619 H   0  0  0  0  0
    8.3161   13.3312    5.4154 H   0  0  0  0  0
    9.3332   13.4445    3.9526 H   0  0  0  0  0
    3.3604   15.7095    1.8979 H   0  0  0  0  0
    2.9471   14.0801    1.3977 H   0  0  0  0  0
    4.0030   15.0855    0.3652 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258495

>  <PubChem CID>
49783042

>  <Formula>
C25H35N3O

>  <Molecular Weight>
393.575000

>  <IUPAC Name>
N-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]butyl]-2,5-dimethylbenzamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)C(=O)NCCCCN2CCN(CC2)C3=C(C=CC(=C3)C)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)C(=O)NCCCCN2CCN(CC2)C3=C(C=CC(=C3)C)C

>  <InChI Std. ID>
InChI=1S/C25H35N3O/c1-19-7-9-21(3)23(17-19)25(29)26-11-5-6-12-27-13-15-28(16-14-27)24-18-20(2)8-10-22(24)4/h7-10,17-18H,5-6,11-16H2,1-4H3,(H,26,29)

>  <InChI Key>
MYGPMZFDKMFNEY-UHFFFAOYSA-N

