60592262 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 19 19 19 20 20 21 21 21 22 22 22 23 23 23 16 21 17 22 18 23 8 6 7 8 9 24 25 11 26 27 12 19 20 13 14 15 28 29 30 13 31 32 17 33 16 34 18 18 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 8 31 13 32 10 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 2.866 6.3301 4.5981 4.5981 6.3301 6.3301 7.1962 5.4641 7.1962 4.5981 8.0622 5.4641 4.5981 5.4641 3.732 3.732 5.4641 4.5981 7.1962 8.0622 2 7.1962 3.732 6.1181 5.7196 6.7976 7.5947 8.3722 8.5991 7.7522 6.001 4.0611 6.001 3.1951 7.8162 7.1962 6.5762 8.0622 8.5991 2.31 1.4631 1.69 7.5062 7.7331 6.8862 3.422 3.1951 4.042 -3 -3 -4 2 2 3 1.5 1.5 3.5 -1 2 0.5 0 -1.5 -1.5 -2.5 -2.5 -3 4.5 3 -2.5 -2.5 -4.5 3.5826 2.8923 1.025 1.025 1.4631 2.31 2.5369 0.19 0.31 -1.19 -1.19 4.5 5.12 4.5 2.38 3.31 -1.9631 -2.19 -3.0369 -3.0369 -2.19 -1.9631 -3.9631 -4.81 -5.0369 8 8 8 8 8 8 10 10 14 15 16 17 14 15 17 16 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000000000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D272284311A84302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-ethyl-N-(2-methylallyl)-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-ethyl-N-(2-methylprop-2-enyl)-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>-ethyl-<I>N</I>-(2-methylprop-2-enyl)-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-ethyl-N-(2-methylprop-2-enyl)-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-ethyl-N-(2-methylprop-2-enyl)-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-ethyl-N-(2-methylallyl)-3-(3,4,5-trimethoxyphenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H25NO4/c1-7-19(12-13(2)3)17(20)9-8-14-10-15(21-4)18(23-6)16(11-14)22-5/h8-11H,2,7,12H2,1,3-6H3/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IJYGBXHXZFSFEA-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.17835828 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC(=C)C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC(=C)C)C(=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 48 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.17835828 23 0 0 0 1 1 0 0 1 -1