3850682 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 17 8 8 8 8 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 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 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 22 22 23 23 24 24 25 26 26 27 27 28 29 29 29 30 30 32 32 32 33 33 33 34 34 34 35 35 35 26 21 29 17 28 34 31 35 9 12 17 8 10 11 36 9 37 38 39 40 13 14 15 16 18 41 42 19 43 20 44 22 45 23 46 26 24 27 21 47 21 48 25 49 25 50 28 51 52 53 54 30 55 31 32 33 56 31 57 58 59 60 61 62 63 64 65 66 67 68 69 1 1 1 2 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 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 10 11 36 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 6.3301 11.5263 4.5981 2.866 4.5981 5.4641 8.0622 7.1962 6.3301 8.9282 8.0622 4.5981 8.9282 9.7942 8.9282 7.1962 5.4641 4.5981 9.7942 10.6603 10.6603 8.9282 7.1962 3.732 8.0622 6.3301 5.4641 3.732 12.3923 5.4641 4.5981 13.2583 12.3923 2 5.4641 8.0622 7.5947 6.7976 5.9316 6.7287 4.386 3.9875 8.3913 9.7942 9.4651 6.6592 9.7942 11.1972 9.4651 6.6592 3.1951 8.0622 6.5422 6.9407 6.001 11.8554 6.001 13.5683 13.7953 12.9483 11.7723 12.3923 13.0123 2.31 1.4631 1.69 5.1541 6.001 5.7741 3.75 2.75 2.75 -2.25 -3.25 1.25 0.75 1.25 0.75 1.25 -0.25 0.75 2.25 0.75 -0.75 -0.75 2.25 -0.25 2.75 1.25 2.25 -1.75 -1.75 -0.75 -2.25 2.75 -0.75 -1.75 2.25 -1.75 -2.25 2.75 1.25 -1.75 -3.75 1.37 1.725 1.725 0.2751 0.2751 1.3326 0.6423 2.56 0.13 -0.44 -0.44 3.37 0.94 -2.06 -2.06 -0.44 -2.87 2.1674 2.8577 -0.44 1.94 -2.06 2.2131 3.06 3.2869 1.25 0.63 1.25 -1.2131 -1.44 -2.2869 -4.2869 -4.06 -3.2131 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 10 10 11 11 13 14 15 16 18 18 19 20 22 23 24 27 28 30 8 13 14 15 16 19 20 22 23 24 27 21 21 25 25 28 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 604 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A38000400000000000000000000000000000000003060C0000000000000015000001E02000000000D17E198463206830004008802215210008208002020000888000E8C884D262284B11BC6382AE4C6118AA807B0D0F20EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[3-(4-isopropoxyphenyl)-3-phenyl-propyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-<I>N</I>-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[3-(4-isopropoxyphenyl)-3-phenyl-propyl]-N-veratryl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H34ClNO4/c1-21(2)35-25-13-11-24(12-14-25)26(23-8-6-5-7-9-23)16-17-31(29(32)19-30)20-22-10-15-27(33-3)28(18-22)34-4/h5-15,18,21,26H,16-17,19-20H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PVPILTHRWJFZAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.2176363 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H34ClNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC1=CC=C(C=C1)C(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)CCl)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC1=CC=C(C=C1)C(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)CCl)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.2176363 35 1 0 1 0 0 0 0 1 -1