
 MLS000681264

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    4.6022    9.1532   -4.0087 C   0  0  0  0  0
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    2.9044    6.0326    0.2865 H   0  0  0  0  0
    4.0597    8.0002   -0.6341 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000681264

>  <PubChem CID>
2897124

>  <Formula>
C26H29N3O2

>  <Molecular Weight>
415.537000

>  <IUPAC Name>
N-(2-methoxy-5-methylphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H29N3O2/c1-20-8-13-25(31-2)24(18-20)27-26(30)22-11-9-21(10-12-22)19-28-14-16-29(17-15-28)23-6-4-3-5-7-23/h3-13,18H,14-17,19H2,1-2H3,(H,27,30)

>  <InChI Key>
ITAHKLCZQWHDIN-UHFFFAOYSA-N

