Marvin  03061212122D          

 25 27  0  0  0  0            999 V2000
   13.0836   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7982   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3692   -5.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6547   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2257   -6.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2257   -4.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968   -6.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5126   -4.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2271   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2271   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416   -6.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6560   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6560   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5126   -6.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5126   -7.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416   -3.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2271   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 15  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 14  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 22 17  1  0  0  0  0
 20 18  2  0  0  0  0
 24 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <ID>
CHEBI:64098

> <NAME>
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine

> <DEFINITION>
A benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An α1A-adrenergic selective antagonist.

> <STAR>
3

> <SYNONYM>
WB4101; WB-4101; WB 4101; N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine; (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan; (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane

> <IUPAC_NAME>
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine

> <FORMULA>
C19H23NO5

> <MASS>
345.38960

> <MONOISOTOPIC_MASS>
345.15762

> <CHARGE>
0

> <SMILES>
COc1cccc(OC)c1OCCNCC1COc2ccccc2O1

> <INCHI>
InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3

> <INCHIKEY>
GYSZUJHYXCZAKI-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
4206776

> <LINCS_ACCESSION>
LSM-15338

> <PUBMED_CITATION>
18850495; 19041301; 19114413; 19463264; 19686710; 20450248; 20554480; 20862454; 21146475; 21219971; 21475142; 21535246; 22179423; 7901775

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