Mrv0541 01221412582D          

 19 20  0  0  0  0            999 V2000
   -0.2675  -19.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485  -19.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619  -18.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641  -19.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826  -19.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675  -18.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854  -20.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976  -19.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116  -19.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976  -21.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123  -20.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468  -18.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768  -18.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269  -21.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468  -17.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759  -17.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614  -17.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408  -20.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481  -20.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
 10  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <ID>
CHEBI:77070

> <NAME>
1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one

> <DEFINITION>
An aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group.

> <STAR>
3

> <IUPAC_NAME>
1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one

> <FORMULA>
C17H25NO

> <MASS>
259.38650

> <MONOISOTOPIC_MASS>
259.19361

> <CHARGE>
0

> <SMILES>
CCc1ccc(cc1)C(=O)C(C)CN1CCCCC1

> <INCHI>
InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3

> <INCHIKEY>
SQUNAWUMZGQQJD-UHFFFAOYSA-N

$$$$