54966 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 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 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 1 1 1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 25 26 26 26 27 27 27 28 29 29 29 30 30 31 31 31 32 32 33 33 34 34 34 35 36 36 37 38 38 38 23 34 35 38 13 21 25 16 6 7 11 16 8 39 40 10 41 42 9 43 44 12 45 46 13 47 48 18 19 14 49 50 51 52 15 53 54 17 55 56 20 57 58 23 59 24 60 22 61 62 26 63 64 27 65 66 28 28 67 68 69 70 30 71 72 29 73 74 75 31 76 77 32 33 78 79 80 35 81 36 82 83 84 85 37 37 86 87 88 89 90 1 1 1 1 1 1 1 3 1 1 1 1 1 1 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 5 6 7 11 16 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 2.268 8.3301 5.732 2 4 5 4 5.5 6.5 4.866 4 7 4.866 8 8.5 3 9.5 3.134 4.866 10 5.732 11 3.134 4.866 6.5981 6.5981 11.5 4 12.5 6.5981 13 7.4641 5.732 2.268 7.4641 5.732 6.5981 8.3301 4.8923 5.5826 3.788 3.3894 5.6077 4.9174 6.3923 7.0826 5.0781 5.4766 7.1077 6.4174 4.654 4.2554 8.5826 7.8923 7.9174 8.6077 10.0826 9.3923 2.597 5.403 9.4174 10.1077 5.52 5.1215 11.5826 10.8923 5.403 6.2881 7.135 6.9081 6.8101 7.2087 10.9174 11.6077 4 13.0826 12.3923 12.4631 13.31 13.5369 8.001 5.1951 1.648 2.268 2.888 5.1951 6.5981 8.9501 8.3301 7.7101 -5.25 5.25 0.75 -2.25 -2.25 -2.25 -1.25 -1.384 -1.384 -0.75 -3.25 -0.5179 0.25 -0.5179 -1.384 -2.25 -1.384 -3.75 -3.75 -2.25 1.75 -2.25 -4.75 -4.75 0.25 2.25 -3.116 -5.25 -3.116 3.25 -3.982 3.75 3.75 -6.25 4.75 4.75 5.25 6.25 -2.8606 -2.462 -0.6674 -1.3577 -0.7734 -1.1719 -1.9946 -1.596 -1.3326 -0.6423 0.0926 -0.3059 0.8326 0.1423 -0.3059 0.0926 -1.596 -1.9946 -1.1719 -0.7734 -3.44 -3.44 -2.462 -2.8606 2.3326 1.6423 -2.038 -1.6394 -5.06 -0.2869 -0.06 0.7869 1.6674 2.3577 -3.3281 -3.7266 -5.87 -2.904 -2.5054 -4.292 -4.519 -3.672 3.44 3.44 -6.25 -6.87 -6.25 5.06 5.87 6.25 6.87 6.25 3 8 8 8 8 8 8 8 8 8 8 8 8 5 11 11 18 19 23 24 30 30 32 33 35 36 6 18 19 23 24 28 28 32 33 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3000000000000000000000000000000000000000306000000000000000014000001E00000000000E04C198063206830004009006204200000208002020000888000E08880CA62284B11B84302024C01188A80F90D0F20F80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]tetradecanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]tetradecanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]myristonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PHFDAOXXIZOUIX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 520.40287891 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H52N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 520.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 520.40287891 38 1 0 1 0 0 0 0 1 -1