70639044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 46 47 47 47 48 48 26 31 28 34 49 98 50 99 49 50 10 11 12 15 16 64 23 29 30 13 14 51 15 52 53 16 54 55 17 56 57 18 58 59 60 61 62 63 19 20 21 22 24 65 25 66 26 67 27 68 24 25 69 70 28 28 71 32 72 73 33 74 75 35 76 77 78 79 80 81 82 83 36 84 85 37 38 39 40 41 86 42 87 43 88 44 89 45 90 45 91 46 92 46 93 94 95 48 49 96 50 97 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 10 7 13 14 51 3 1 47 49 96 48 97 50 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 13.1371 11.405 0.5369 4.8671 1.403 4.001 15.7352 17.4672 14.0031 14.8691 15.7352 16.6012 14.0031 14.8691 16.6012 17.4672 14.0031 14.0031 13.1371 14.8691 14.0031 13.1371 14.0031 13.1371 14.8691 13.1371 12.2711 12.2711 13.1371 14.8691 14.0031 13.1371 14.8691 10.539 14.0031 9.673 14.8691 13.1371 8.807 9.673 14.8691 13.1371 7.9409 8.807 14.0031 7.9409 2.269 3.135 1.403 4.001 15.4061 15.1246 15.5231 16.9997 16.2027 13.7911 13.3925 15.4797 15.0812 16.2027 16.9997 18.0778 17.6793 18.0042 12.6002 15.4061 14.54 13.1371 12.6002 15.4061 11.7341 12.925 12.5265 15.4797 15.0812 14.2152 14.6137 12.5171 13.1371 13.7571 14.2491 14.8691 15.4891 10.1405 10.9375 15.4061 12.6002 8.807 10.2099 15.4061 12.6002 7.404 8.807 14.0031 7.404 2.269 3.135 0 5.404 10.62 9.62 7.62 7.12 6.12 8.62 6.12 5.12 2.12 6.62 5.12 6.62 6.12 7.62 4.62 6.12 5.12 8.12 4.62 4.62 9.12 7.62 3.12 3.62 3.62 9.62 8.12 9.12 1.62 1.62 11.12 0.62 0.62 9.12 12.12 9.62 12.62 12.62 9.12 10.62 13.62 13.62 9.62 11.12 14.12 10.62 7.62 7.12 7.12 7.62 6.93 5.2277 4.5374 7.095 7.095 6.7026 6.0123 7.5123 8.2026 4.145 4.145 6.0123 6.7026 4.81 4.93 4.93 9.43 7 3.31 3.31 7.81 2.2026 1.5123 1.5123 2.2026 10.5374 11.2277 0.62 0 0.62 0.62 0 0.62 8.645 8.645 12.31 12.31 8.5 10.93 13.93 13.93 9.31 11.74 14.74 10.93 8.24 6.5 7.31 7.43 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 17 17 18 18 19 20 21 22 23 23 26 27 35 35 36 36 37 38 39 40 41 42 43 44 13 19 20 21 22 24 25 26 27 24 25 28 28 37 38 39 40 41 42 43 44 45 45 46 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 825 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000000000000003C60C1820000000000015400001E00100800000C2CE1980632CE83C00600880224D248008208002122000888800EECC80D6622C4B19B96382AE4D011CAF98790D0F30E28000100000040005000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(3,4-dibenzyloxyphenyl)-2-piperazin-1-yl-propyl]-N,N-diethyl-aniline;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[3,4-bis(phenylmethoxy)phenyl]-2-(1-piperazinyl)propyl]-N,N-diethylaniline;(E)-2-butenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[3,4-bis(phenylmethoxy)phenyl]-2-piperazin-1-ylpropyl]-<I>N</I>,<I>N</I>-diethylaniline;(<I>E</I>)-but-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[3,4-bis(phenylmethoxy)phenyl]-2-piperazin-1-ylpropyl]-N,N-diethylaniline;(E)-but-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[3,4-bis(phenylmethoxy)phenyl]-2-piperazin-1-yl-propyl]-N,N-diethyl-aniline;(E)-but-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[3-(3,4-dibenzoxyphenyl)-2-piperazino-propyl]phenyl]-diethyl-amine;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H45N3O2.C4H4O4/c1-3-39(4-2)34-18-15-30(16-19-34)25-35(40-23-21-38-22-24-40)26-33-17-20-36(41-28-31-11-7-5-8-12-31)37(27-33)42-29-32-13-9-6-10-14-32;5-3(6)1-2-4(7)8/h5-20,27,35,38H,3-4,21-26,28-29H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BZNWSTKCFGAMTL-WLHGVMLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 679.36213629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H49N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 679.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=CC=C(C=C1)CC(CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)N5CCNCC5.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=CC=C(C=C1)CC(CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)N5CCNCC5.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 679.36213629 50 1 0 1 1 1 0 0 2 -1