2520 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 8 8 8 8 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 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 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 18 19 20 20 20 21 21 22 22 22 24 24 25 25 26 26 27 28 28 28 29 29 31 31 31 32 32 32 33 33 33 19 28 23 31 27 32 30 33 12 18 20 15 8 9 11 15 13 14 34 10 35 36 12 37 38 16 17 39 40 41 42 43 44 45 46 19 47 21 48 22 49 50 23 51 52 53 23 56 24 54 55 25 26 27 57 29 58 30 59 60 61 30 62 63 64 65 66 67 68 69 70 71 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 11 15 3 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 2.866 4.5981 12.0981 13.0981 7.5981 2.5981 4.5981 4.5981 5.5981 6.0981 4.5981 7.0981 5.4641 3.732 3.5981 3.732 5.4641 8.5981 3.732 7.0981 5.4641 9.0981 4.5981 10.0981 10.5981 10.5981 11.5981 2 11.5981 12.0981 5.4641 13.0981 13.5981 4.5981 5.4904 6.1807 6.2057 5.5155 6.9904 7.6807 5.7741 6.001 5.1541 4.042 3.1951 3.422 3.1951 6.001 8.4904 9.1807 7.635 6.7881 6.5611 9.2057 8.5155 6.001 10.2881 10.2881 2.31 1.4631 1.69 11.9081 5.1541 6.001 5.7741 13.0981 13.7181 13.0981 14.135 13.9081 13.0611 -2.482 -3.482 1.384 3.116 2.25 0.5179 0.5179 1.518 0.5179 1.384 -0.4821 1.384 2.018 2.018 0.5179 -0.9821 -0.9821 2.25 -1.982 3.116 -1.982 3.116 -2.482 3.116 2.25 3.982 2.25 -1.982 3.982 3.116 -3.982 1.384 3.982 2.138 -0.0926 0.3059 1.9946 1.596 0.7734 1.1719 1.481 2.328 2.5549 2.5549 2.328 1.481 -0.6721 -0.6721 1.6394 2.038 3.426 3.653 2.806 3.7266 3.3281 -2.292 1.7131 4.519 -1.4451 -1.672 -2.519 4.519 -4.519 -4.292 -3.4451 0.764 1.384 2.004 3.672 4.519 4.292 3 8 8 8 8 8 8 8 8 8 8 8 8 7 11 11 16 17 19 21 24 24 25 26 27 29 9 16 17 19 21 23 23 25 26 27 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 606 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3800000000000000000000000000000000000000306000000000000000014000001E00000000000F04C198063206830004009006204200000208002020000888000E88880DA62284B11B84302224C0118AA80F90D0F20FA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-5-[homoveratryl(methyl)amino]-2-isopropyl-valeronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SGTNSNPWRIOYBX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.28315770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H38N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.28315770 33 1 0 1 0 0 0 0 1 -1