
 CHEMBL3361431

 59 61  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3361431

>  <PubChem CID>
118724991

>  <Formula>
C22H29BrN6O

>  <Molecular Weight>
473.419000

>  <IUPAC Name>
N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(CNC(=O)CN=C(N)N)NC2=CC=CC=C2)CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCC1(CNC(=O)CN=C(N)N)NC2=CC=CC=C2)CC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C22H29BrN6O/c23-18-8-6-17(7-9-18)15-29-12-10-22(11-13-29,28-19-4-2-1-3-5-19)16-27-20(30)14-26-21(24)25/h1-9,28H,10-16H2,(H,27,30)(H4,24,25,26)

>  <InChI Key>
QYTUZIWLELWSHU-UHFFFAOYSA-N

