General Information of the Compound
| Compound ID |
CP0539573
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| Compound Name |
(E)-but-2-enedioic acid;N-[(3-chlorophenyl)methyl]-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
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| Structure |
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| Formula |
C24H28Cl2N2O4
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| Molecular Weight |
479.404
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| Canonical SMILES |
OC(=O)\C=C\C(O)=O.Clc1cccc(CNCC2CCN(Cc3ccccc3Cl)CC2)c1
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| InChI |
InChI=1S/C20H24Cl2N2.C4H4O4/c21-19-6-3-4-17(12-19)14-23-13-16-8-10-24(11-9-16)15-18-5-1-2-7-20(18)22;5-3(6)1-2-4(7)8/h1-7,12,16,23H,8-11,13-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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| InChIKey |
QFRYCSHSFHVDRM-WLHGVMLRSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound