Mrv0541 02211415052D          

 21 22  0  0  0  0            999 V2000
    2.2764   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -1.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -1.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -2.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11 13  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
 21 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <ID>
CHEBI:77431

> <NAME>
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

> <DEFINITION>
A piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline.

> <STAR>
3

> <SYNONYM>
Marcaine; DL-Bupivacaine

> <IUPAC_NAME>
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

> <INN>
bupivacainum; bupivacaina

> <FORMULA>
C18H28N2O

> <MASS>
288.42770

> <MONOISOTOPIC_MASS>
288.22016

> <CHARGE>
0

> <SMILES>
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C

> <INCHI>
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)

> <INCHIKEY>
LEBVLXFERQHONN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
38396-39-3

> <CHEMIDPLUS>
38396-39-3

> <KEGG_COMPOUND_ACCESSION>
C07529

> <KEGG_DRUG_ACCESSION>
D07552

$$$$