70638469 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 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 27 33 31 34 49 98 50 99 49 50 10 13 14 10 17 18 15 16 67 11 12 19 51 52 20 53 54 15 55 56 16 57 58 59 60 61 62 21 63 64 22 65 66 23 24 25 26 68 69 70 71 72 73 27 74 28 75 29 76 30 77 31 31 78 32 79 32 80 81 35 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 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 8 11 12 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 4.001 5.7331 7.2418 2.9117 6.3758 3.7777 7.4651 6.0991 9.1972 6.5991 5.7331 7.0991 8.3312 7.4651 9.1972 8.3312 5.0991 6.5991 5.7331 7.8652 4.5991 6.0991 4.8671 6.5991 8.8048 7.6915 4.8671 6.5991 9.5709 8.4576 5.7331 9.3972 3.135 6.5991 2.269 6.5991 1.403 2.269 5.7331 7.4651 0.5369 1.403 5.7331 7.4651 0.5369 6.5991 5.5098 4.6437 6.3758 3.7777 5.521 5.1225 6.4833 7.5741 7.9326 8.7297 7.2531 6.8546 9.4092 9.8078 8.7297 7.9326 4.5165 5.2068 7.0741 7.0741 9.7341 5.136 4.2891 4.0622 6.636 5.7891 5.5622 4.3301 7.136 8.9125 7.1089 7.136 10.1535 8.3499 9.8722 3.5335 2.7365 7.2097 6.8112 1.403 2.8059 5.1962 8.0021 0 1.403 5.1962 8.0021 0 6.5991 5.5098 4.6437 7.7788 2.3748 5.12 4.12 14.755 15.255 16.255 13.755 9.12 9.486 10.12 8.62 8.12 7.754 8.62 10.12 9.12 10.62 9.486 10.3521 7.12 7.1112 10.3521 11.2181 6.62 6.62 7.4532 6.1264 5.62 5.62 6.8104 5.4836 5.12 5.8256 5.62 3.62 5.12 2.62 5.62 4.12 2.12 2.12 5.12 3.62 1.12 1.12 4.12 0.62 14.755 15.255 15.255 14.755 8.7026 8.0123 7.682 8.1525 8.145 8.145 10.7026 10.0123 8.5374 9.2277 11.0949 11.0949 9.274 8.8754 9.9535 10.7506 10.43 10.6621 10.889 10.0421 11.5281 11.755 10.9081 6.93 6.93 8.0638 5.9143 5.31 7.0225 4.873 5.4271 6.095 6.095 3.5123 4.2026 6.24 3.81 2.43 2.43 5.43 3 0.81 0.81 3.81 0 14.135 15.875 15.065 14.945 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 19 19 20 20 23 24 25 26 27 28 29 30 35 35 36 36 37 38 39 40 41 42 43 44 12 23 24 25 26 27 28 29 30 31 31 32 32 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 2021.05.07 842 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 00000371F07F38000000000000000000000000000000000000003C60C1820000000000015400001E00100800000C0CE19806330E83C00600880220D208000208002020000888800E88C88D662284B11B963822ACD0138AB98790D0F30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dibenzyloxyphenyl)-N,N-diethyl-3-phenyl-2-piperazin-1-yl-propan-2-amine;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3,4-bis(phenylmethoxy)phenyl]-N,N-diethyl-3-phenyl-2-(1-piperazinyl)-2-propanamine;(E)-2-butenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3,4-bis(phenylmethoxy)phenyl]-<I>N</I>,<I>N</I>-diethyl-3-phenyl-2-piperazin-1-ylpropan-2-amine;(<I>E</I>)-but-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3,4-bis(phenylmethoxy)phenyl]-N,N-diethyl-3-phenyl-2-piperazin-1-ylpropan-2-amine;(E)-but-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3,4-bis(phenylmethoxy)phenyl]-N,N-diethyl-3-phenyl-2-piperazin-1-yl-propan-2-amine;(E)-but-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-benzyl-2-(3,4-dibenzoxyphenyl)-1-piperazino-ethyl]-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)37(40-24-22-38-23-25-40,27-31-14-8-5-9-15-31)28-34-20-21-35(41-29-32-16-10-6-11-17-32)36(26-34)42-30-33-18-12-7-13-19-33;5-3(6)1-2-4(7)8/h5-21,26,38H,3-4,22-25,27-30H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QFDUZZNMAXTJRZ-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)C(CC1=CC=CC=C1)(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)C(CC1=CC=CC=C1)(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