
 CHEMBL238049

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.3957   -0.7200    2.5140 C   0  0  0  0  0
    2.5319    0.1956    1.8543 O   0  0  0  0  0
    3.1181    1.1023    1.0141 C   0  0  0  0  0
    2.2626    2.1027    0.5603 C   0  0  0  0  0
    2.7341    3.0884   -0.2979 C   0  0  0  0  0
    4.0660    3.0677   -0.7221 C   0  0  0  0  0
    4.9585    2.0664   -0.3014 C   0  0  0  0  0
    4.4517    1.0924    0.5872 C   0  0  0  0  0
    6.3192    2.0109   -0.7145 N   0  0  0  0  0
    6.9389    3.2587   -1.2343 C   0  0  0  0  0
    7.1533    4.3017   -0.1259 C   0  0  0  0  0
    8.0295    3.8290    0.9351 N   0  0  0  0  0
    8.7775    4.7056    1.6934 C   0  0  0  0  0
    8.8243    5.9058    1.4243 O   0  0  0  0  0
    9.5384    4.0452    2.8763 C   0  0  0  0  0
   10.9721    4.5715    3.1722 C   0  0  0  0  0
   10.6623    4.4009    4.6703 C   0  0  0  0  0
    9.1696    4.5193    4.3085 C   0  0  0  0  0
    7.0515    0.8246   -1.0071 C   0  0  0  0  0
    6.4090   -0.3249   -1.4998 C   0  0  0  0  0
    7.1204   -1.4947   -1.7892 C   0  0  0  0  0
    8.4970   -1.5398   -1.5965 C   0  0  0  0  0
    9.1594   -0.4176   -1.1111 C   0  0  0  0  0
    8.4427    0.7474   -0.8167 C   0  0  0  0  0
    2.7836   -1.3279    3.1875 H   0  0  0  0  0
    4.1370   -0.1916    3.1225 H   0  0  0  0  0
    3.8762   -1.3970    1.8006 H   0  0  0  0  0
    1.2247    2.1163    0.8835 H   0  0  0  0  0
    2.0650    3.8718   -0.6442 H   0  0  0  0  0
    4.3677    3.8504   -1.4094 H   0  0  0  0  0
    5.1300    0.3237    0.9435 H   0  0  0  0  0
    6.3352    3.6823   -2.0455 H   0  0  0  0  0
    7.9099    3.0691   -1.7097 H   0  0  0  0  0
    6.2114    4.5887    0.3503 H   0  0  0  0  0
    7.5811    5.2081   -0.5694 H   0  0  0  0  0
    7.8461    2.8977    1.2932 H   0  0  0  0  0
    9.5351    2.9455    2.8087 H   0  0  0  0  0
   11.1442    5.6127    2.8761 H   0  0  0  0  0
   11.7906    3.9564    2.7897 H   0  0  0  0  0
   10.9443    3.4210    5.0687 H   0  0  0  0  0
   11.0546    5.1808    5.3273 H   0  0  0  0  0
    8.5001    3.8604    4.8669 H   0  0  0  0  0
    8.7833    5.5435    4.3583 H   0  0  0  0  0
    5.3381   -0.3149   -1.6903 H   0  0  0  0  0
    6.5955   -2.3653   -2.1736 H   0  0  0  0  0
    9.0523   -2.4450   -1.8271 H   0  0  0  0  0
   10.2355   -0.4443   -0.9598 H   0  0  0  0  0
    8.9984    1.5941   -0.4242 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL238049

>  <PubChem CID>
24750194

>  <Formula>
C20H24N2O2

>  <Molecular Weight>
324.424000

>  <IUPAC Name>
N-[2-(N-(3-methoxyphenyl)anilino)ethyl]cyclobutanecarboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC(=C1)N(CCNC(=O)C2CCC2)C3=CC=CC=C3

>  <Isomeric SMILES>
COC1=CC=CC(=C1)N(CCNC(=O)C2CCC2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H24N2O2/c1-24-19-12-6-11-18(15-19)22(17-9-3-2-4-10-17)14-13-21-20(23)16-7-5-8-16/h2-4,6,9-12,15-16H,5,7-8,13-14H2,1H3,(H,21,23)

>  <InChI Key>
BPIGQMAEJFYIDN-UHFFFAOYSA-N

