68489864 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 8 8 8 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 22 23 23 23 13 17 22 19 23 9 10 11 6 12 13 7 8 24 9 25 26 10 27 28 29 30 31 32 33 34 35 36 37 38 14 15 39 16 40 17 18 19 20 41 21 21 42 43 44 45 46 47 48 49 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 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 14 13 39 15 40 16 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 4.5981 2.866 2.866 6.3301 6.3301 6.3301 5.4641 7.1962 5.4641 7.1962 6.3301 7.1962 5.4641 5.4641 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 2.866 6.8671 4.8535 5.252 7.4082 7.8067 5.252 4.8535 7.8067 7.4082 6.9501 6.3301 5.7101 6.8862 7.7331 7.5062 6.001 4.0611 6.001 6.001 4.5981 1.69 1.4631 2.31 2.246 2.866 3.486 1 -2 -4 4 1 2 2.5 2.5 3.5 3.5 5 0.5 0.5 -0.5 -1 -2 -2.5 -2.5 -3.5 -3.5 -4 -2.5 -5 1.69 2.6077 1.9174 1.9174 2.6077 4.0826 3.3923 3.3923 4.0826 5 5.62 5 -0.0369 0.19 1.0369 -0.81 -0.69 -2.19 -3.81 -4.62 -1.9631 -2.81 -3.0369 -5 -5.62 -5 8 8 8 8 8 8 16 16 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 405 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C4000000000000000010000001E00000000000C2CC198063206830004008802215210008208002020000888000E88C80D262284F11A84302224C6118AA98790C0300E00000100000840000000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methyl-4-piperidyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methyl-4-piperidinyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(2,3-dimethoxyphenyl)-<I>N</I>-methyl-<I>N</I>-(1-methylpiperidin-4-yl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methyl-4-piperidyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H26N2O3/c1-19-12-10-15(11-13-19)20(2)17(21)9-8-14-6-5-7-16(22-3)18(14)23-4/h5-9,15H,10-13H2,1-4H3/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBOPGYQJUKQKOZ-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.19434270 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H26N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)N(C)C(=O)C=CC2=C(C(=CC=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)N(C)C(=O)/C=C/C2=C(C(=CC=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.19434270 23 0 0 0 1 1 0 0 1 -1