19692479 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 17 17 17 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 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 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 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 24 25 26 26 27 27 28 28 29 29 30 30 30 31 32 33 33 35 35 36 36 37 37 38 38 39 39 40 32 34 76 17 23 20 31 13 14 16 10 20 49 26 30 31 11 12 15 13 41 42 14 43 44 45 46 47 48 18 19 17 50 51 52 53 21 54 22 55 24 25 56 25 57 26 27 58 59 60 61 62 63 64 28 29 32 65 33 66 67 68 69 35 34 34 70 36 37 38 71 39 72 40 73 40 74 75 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 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 23 4 26 27 58 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 7.001 8.7331 0 9.5991 8.4651 6.135 10.4651 9.9651 7.001 10.4651 11.3312 9.5991 11.3312 9.5991 11.3312 10.4651 9.5991 12.1972 11.3312 8.9651 13.0632 12.1972 8.7331 8.4651 13.0632 7.8671 8.7331 7.8671 9.5991 7.001 6.135 7.8671 9.5991 8.7331 5.269 5.269 4.403 4.403 3.5369 3.5369 11.9417 11.5432 9.3871 8.9885 11.5432 11.9417 8.9885 9.3871 9.9651 10.6772 11.0757 9.3871 8.9885 12.1972 10.7942 13.6002 12.1972 9.27 9.0021 8.1551 7.9282 13.6002 8.2656 7.4685 7.3301 10.136 6.381 7.001 7.621 10.136 5.8059 4.403 4.403 3 3 1 1 0 5.56 4.5 9 5.5 7 9.866 4 9 8.5 8.5 7.5 7.5 9.5 6 5.5 9 10.5 9.866 9.5 11 4 10.7321 10.5 4.5 3 2.5 2.5 3 4.5 1.5 1.5 1 4 3 4.5 2.5 4 3 8.3923 9.0826 9.0826 8.3923 6.9174 7.6077 7.6077 6.9174 10.486 5.4174 6.1077 6.0826 5.3923 8.38 10.81 9.19 11.62 3.69 11.0421 11.269 10.4221 10.81 4.975 4.975 2.81 2.81 3 2.38 3 1.19 2.69 5.12 1.88 4.31 2.69 5.56 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 19 21 22 23 27 27 28 29 32 33 35 35 36 37 38 39 18 19 21 22 25 25 26 28 29 32 33 34 34 36 37 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000600000000000000000000000000000000003C60C1000000000000015000001E02100000000C9EE19826320083C00400880221521000820000240500088A41080EC80A263281F71987310864D60198A98798C8E08E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(4-acetamido-4-phenyl-1-piperidyl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-benzamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(4-acetamido-4-phenyl-1-piperidinyl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-<I>N</I>-methylbenzamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(4-acetamido-4-phenyl-piperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-benzamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(4-acetamido-4-phenyl-piperidino)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-benzamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H35Cl2N3O3.ClH/c1-23(37)34-31(26-11-7-4-8-12-26)15-17-36(18-16-31)19-20-39-29(25-13-14-27(32)28(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24;/h3-14,21,29H,15-20,22H2,1-2H3,(H,34,37);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VUCGIJOTWCGKBI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.182225 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H36Cl3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1(CCN(CC1)CCOC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1(CCN(CC1)CCOC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.182225 40 1 0 1 0 0 0 0 2 -1