
 CHEMBL68174

 43 44  0  0  0  0  0  0  0  0999 V2000
    3.4940    3.1565   -8.4328 C   0  0  0  0  0
    4.5537    2.4807   -7.6149 C   0  0  0  0  0
    4.2514    1.9870   -6.3430 C   0  0  0  0  0
    5.2362    1.3582   -5.5750 C   0  0  0  0  0
    6.5385    1.2046   -6.0670 C   0  0  0  0  0
    6.8414    1.7079   -7.3315 C   0  0  0  0  0
    5.8579    2.3437   -8.0987 C   0  0  0  0  0
    7.4694    0.5472   -5.2353 N   0  0  0  0  0
    8.7620    0.1688   -5.5547 C   0  0  0  0  0
    9.3186    0.3184   -6.6397 O   0  0  0  0  0
    9.4841   -0.5176   -4.4030 C   0  0  0  0  0
    9.3352   -2.0510   -4.3983 C   0  0  0  0  0
    7.8783   -2.4697   -4.1802 C   0  0  0  0  0
    9.9079   -2.6052   -5.6294 N   0  0  0  0  0
    9.9015   -4.0714   -5.7154 C   0  0  0  0  0
   10.5903   -4.5619   -7.0052 C   0  0  0  0  0
    9.9123   -4.1301   -8.2634 C   0  0  0  0  0
    9.7603   -4.7428   -9.4885 C   0  0  0  0  0
    9.0599   -3.9440  -10.3558 N   0  0  0  0  0
    8.7932   -2.8501   -9.6792 C   0  0  0  0  0
    9.2970   -2.9086   -8.4130 N   0  0  0  0  0
    3.8600    3.4109   -9.4332 H   0  0  0  0  0
    3.1733    4.0819   -7.9437 H   0  0  0  0  0
    2.6300    2.4946   -8.5540 H   0  0  0  0  0
    3.2449    2.0859   -5.9433 H   0  0  0  0  0
    4.9626    0.9811   -4.5933 H   0  0  0  0  0
    7.8392    1.6345   -7.7525 H   0  0  0  0  0
    6.1258    2.7288   -9.0806 H   0  0  0  0  0
    7.1259    0.2841   -4.3214 H   0  0  0  0  0
    9.1282   -0.1023   -3.4514 H   0  0  0  0  0
   10.5440   -0.2378   -4.4683 H   0  0  0  0  0
    9.9212   -2.4215   -3.5474 H   0  0  0  0  0
    7.2639   -2.2851   -5.0688 H   0  0  0  0  0
    7.4365   -1.9212   -3.3408 H   0  0  0  0  0
    7.8030   -3.5351   -3.9381 H   0  0  0  0  0
   10.8651   -2.2645   -5.7504 H   0  0  0  0  0
    8.8742   -4.4509   -5.7077 H   0  0  0  0  0
   10.4298   -4.4953   -4.8538 H   0  0  0  0  0
   10.6220   -5.6590   -6.9797 H   0  0  0  0  0
   11.6326   -4.2182   -7.0256 H   0  0  0  0  0
   10.1205   -5.7168   -9.7943 H   0  0  0  0  0
    8.2487   -1.9899  -10.0453 H   0  0  0  0  0
    9.2251   -2.1920   -7.6963 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL68174

>  <PubChem CID>
13974530

>  <Formula>
C16H22N4O

>  <Molecular Weight>
286.379000

>  <IUPAC Name>
3-[2-(1H-imidazol-5-yl)ethylamino]-N-(4-methylphenyl)butanamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)CC(C)NCCC2=CN=CN2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)CC(C)NCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C16H22N4O/c1-12-3-5-14(6-4-12)20-16(21)9-13(2)18-8-7-15-10-17-11-19-15/h3-6,10-11,13,18H,7-9H2,1-2H3,(H,17,19)(H,20,21)

>  <InChI Key>
OILYHGUWEKVOQT-UHFFFAOYSA-N

