60261305 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 8 8 8 8 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 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 16 17 17 18 19 21 21 21 22 22 22 23 23 23 12 18 21 19 22 20 23 9 12 37 7 8 9 24 10 25 26 11 27 28 29 30 31 32 33 34 35 36 13 15 38 15 16 17 39 19 40 18 41 20 20 42 43 44 45 46 47 48 49 50 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 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 13 12 38 15 39 14 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 4.5981 2.866 6.3301 4.5981 6.3301 7.1962 7.1962 8.0622 6.3301 8.0622 8.9282 5.4641 5.4641 4.5981 4.5981 5.4641 3.732 3.732 5.4641 4.5981 2 7.1962 3.732 6.6592 6.9841 6.5856 7.6636 8.4607 6.1181 5.7196 8.3722 8.5991 7.7522 9.2382 9.4651 8.6182 6.8671 6.001 4.0611 6.001 3.1951 2.31 1.4631 1.69 7.5062 7.7331 6.8862 3.422 3.1951 4.042 1.75 -3.25 -3.25 -4.25 1.75 3.25 4.25 2.75 2.75 4.75 3.25 1.25 0.25 -1.25 -0.25 -1.75 -1.75 -2.75 -2.75 -3.25 -2.75 -2.75 -4.75 3.56 4.8326 4.1423 2.275 2.275 3.3326 2.6423 4.2131 5.06 5.2869 2.7131 3.56 3.7869 1.44 -0.06 0.06 -1.44 -1.44 -2.2131 -2.44 -3.2869 -3.2869 -2.44 -2.2131 -4.2131 -5.06 -5.2869 8 8 8 8 8 8 14 14 16 17 18 19 16 17 19 18 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 354 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 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 00000371E07A3800000000000000000000000000000000000000300000000000000000010000001E00100000000D04C19806320682C004008802215210008208002020000888800E88C80D272284B11A84302225D6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(2-ethylbutyl)-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-(2-ethylbutyl)-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>-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-3-(3,4,5-trimethoxyphenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H27NO4/c1-6-13(7-2)12-19-17(20)9-8-14-10-15(21-3)18(23-5)16(11-14)22-4/h8-11,13H,6-7,12H2,1-5H3,(H,19,20)/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FPDIAFWLUVYEKC-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.19400834 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H27NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)CNC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)CNC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.19400834 23 0 0 0 1 1 0 0 1 -1