60395361 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 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 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 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 16 22 25 23 26 24 27 7 8 13 15 16 46 9 28 29 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 40 41 15 42 43 44 45 17 18 47 19 48 20 21 23 49 22 50 24 24 51 52 53 54 55 56 57 58 59 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 17 16 47 18 48 19 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 50 51 52 53 54 55 56 57 58 59 7.1962 2 3.732 2 8.0622 6.3301 7.1612 8.9632 6.9387 9.1857 7.5622 8.5622 8.0622 7.1962 7.1962 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 2.866 3.732 2.866 2 4.5981 2 6.5412 7.0232 9.1011 9.5832 6.5521 6.3801 9.7443 9.5722 7.7001 7.0036 9.1208 8.4242 8.2742 8.6728 6.9841 6.5856 7.4082 7.8067 5.7932 4.9272 6.001 5.135 3.732 2.62 2 1.38 4.2881 5.135 4.9081 1.38 2 2.62 -1.0953 -2.0953 -5.0953 -4.0953 3.4047 0.4047 3.8386 3.8386 4.8135 4.8135 5.5953 5.5953 2.4047 1.9047 0.9047 -0.5953 -1.0953 -2.0953 -2.5953 -3.5953 -2.0953 -2.5953 -4.0953 -3.5953 -1.0953 -5.5953 -5.0953 3.8386 3.2341 3.2341 3.8386 5.2982 4.5445 4.5445 5.2982 6.1998 5.8643 5.8643 6.1998 1.8221 2.5123 2.4873 1.797 0.3221 1.0123 0.7147 -0.7853 -2.4053 -3.9053 -1.4753 -1.0953 -0.4753 -1.0953 -6.1323 -5.9053 -5.0584 -5.0953 -5.7153 -5.0953 8 8 8 8 8 8 19 19 20 21 22 23 20 21 23 22 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800000000000000000000000000000000000000300000000580000000010000001E00100000000C04C19806320683C004008802215210008208002020000888800E88C80D272284F11A84302225D6158AA98790E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[3-(1-azepanyl)propyl]-3-(3,4,5-trimethoxyphenyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-<I>N</I>-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H32N2O4/c1-25-18-15-17(16-19(26-2)21(18)27-3)9-10-20(24)22-11-8-14-23-12-6-4-5-7-13-23/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,24)/b10-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTKIRFQUQVGBTJ-MDZDMXLPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.23620751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H32N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCN2CCCCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)NCCCN2CCCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.23620751 27 0 0 0 1 1 0 0 1 -1