
 CHEMBL258281

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.8675    3.1912    1.3548 C   0  0  0  0  0
    2.2643    3.7893    1.3577 C   0  0  0  0  0
    3.2701    2.8766    0.6606 C   0  0  0  0  0
    4.6687    3.4778    0.6318 C   0  0  0  0  0
    4.9121    4.5865    1.0867 O   0  0  0  0  0
    5.5775    2.6184    0.0353 N   0  0  0  0  0
    6.9554    2.8361   -0.1724 C   0  0  0  0  0
    7.6327    4.0050    0.1671 C   0  0  0  0  0
    9.0140    4.1262   -0.0672 C   0  0  0  0  0
    9.7611    3.0829   -0.6625 C   0  0  0  0  0
    9.0505    1.9175   -0.9958 C   0  0  0  0  0
    7.6765    1.7947   -0.7559 C   0  0  0  0  0
   11.1464    3.2039   -0.9182 N   0  0  0  0  0
   11.4348    4.0709   -2.0887 C   0  0  0  0  0
   12.9616    4.2500   -2.3009 C   0  0  0  0  0
   13.7454    2.9884   -2.3520 N   0  0  0  0  0
   13.4443    2.2437   -1.1075 C   0  0  0  0  0
   11.9438    1.9582   -0.8826 C   0  0  0  0  0
   13.4425    2.2446   -3.5858 C   0  0  0  0  0
   14.2200    0.9414   -3.7342 C   0  0  0  0  0
    9.7693    5.5939    0.4728 Cl  0  0  0  0  0
    0.1658    3.8678    1.8527 H   0  0  0  0  0
    0.8494    2.2332    1.8839 H   0  0  0  0  0
    0.5132    3.0271    0.3322 H   0  0  0  0  0
    2.5793    3.9683    2.3928 H   0  0  0  0  0
    2.2386    4.7665    0.8609 H   0  0  0  0  0
    2.9555    2.6966   -0.3741 H   0  0  0  0  0
    3.3178    1.9118    1.1792 H   0  0  0  0  0
    5.2170    1.7231   -0.2695 H   0  0  0  0  0
    7.1159    4.8414    0.6269 H   0  0  0  0  0
    9.5431    1.0743   -1.4687 H   0  0  0  0  0
    7.1880    0.8646   -1.0355 H   0  0  0  0  0
   11.0020    5.0687   -1.9621 H   0  0  0  0  0
   10.9823    3.6404   -2.9906 H   0  0  0  0  0
   13.1392    4.8358   -3.2113 H   0  0  0  0  0
   13.3597    4.8596   -1.4782 H   0  0  0  0  0
   14.0087    1.3055   -1.0726 H   0  0  0  0  0
   13.8214    2.8321   -0.2598 H   0  0  0  0  0
   11.6146    1.2512   -1.6515 H   0  0  0  0  0
   11.8241    1.4756    0.0951 H   0  0  0  0  0
   13.7091    2.8781   -4.4413 H   0  0  0  0  0
   12.3748    2.0207   -3.6861 H   0  0  0  0  0
   15.2953    1.1013   -3.6099 H   0  0  0  0  0
   14.0546    0.5248   -4.7338 H   0  0  0  0  0
   13.8898    0.1883   -3.0121 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  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL258281

>  <PubChem CID>
644499

>  <Formula>
C16H24ClN3O

>  <Molecular Weight>
309.838000

>  <IUPAC Name>
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]butanamide

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC(=O)NC1=CC(=C(C=C1)N2CCN(CC2)CC)Cl

>  <Isomeric SMILES>
CCCC(=O)NC1=CC(=C(C=C1)N2CCN(CC2)CC)Cl

>  <InChI Std. ID>
InChI=1S/C16H24ClN3O/c1-3-5-16(21)18-13-6-7-15(14(17)12-13)20-10-8-19(4-2)9-11-20/h6-7,12H,3-5,8-11H2,1-2H3,(H,18,21)

>  <InChI Key>
ULLDFBZUOXJYID-UHFFFAOYSA-N

