1530262 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 9 19 10 20 11 21 14 7 8 14 12 13 15 17 24 25 18 26 27 10 11 12 13 28 29 16 16 30 31 22 32 23 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 6 30 16 31 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 4.5981 6.3301 2.866 4.5981 6.3301 4.5981 6.3301 7.1962 4.5981 5.4641 3.732 5.4641 3.732 5.4641 4.5981 5.4641 7.1962 8.0622 3.732 7.1962 2 7.1962 8.9282 6.1181 5.7196 6.7976 7.5947 6.001 3.1951 4.0611 6.001 7.7331 8.0622 3.422 3.1951 4.042 7.5062 7.7331 6.8862 2.31 1.4631 1.69 7.7331 6.6592 8.9282 9.4651 -4 -3 -3 2 2 -1 3 1.5 -3 -2.5 -2.5 -1.5 -1.5 1.5 0 0.5 3.5 2 -4.5 -2.5 -2.5 4.5 1.5 3.5826 2.8923 1.025 1.025 -1.19 -1.19 0.31 0.19 3.19 2.62 -3.9631 -4.81 -5.0369 -3.0369 -2.19 -1.9631 -1.9631 -2.19 -3.0369 4.81 4.81 0.88 1.81 8 8 8 8 8 8 6 6 9 9 10 11 12 13 10 11 12 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 397 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000000000000000000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D272284311A80302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N,N-diallyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N,N-bis(prop-2-enyl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-<I>N</I>,<I>N</I>-bis(prop-2-enyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N,N-bis(prop-2-enyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N,N-bis(prop-2-enyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N,N-diallyl-3-(3,4,5-trimethoxyphenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23NO4/c1-6-10-19(11-7-2)17(20)9-8-14-12-15(21-3)18(23-5)16(13-14)22-4/h6-9,12-13H,1-2,10-11H2,3-5H3/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRERSQDFWPAXJK-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.16270821 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N(CC=C)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N(CC=C)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.16270821 23 0 0 0 1 1 0 0 1 -1