60618657 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 8 8 8 8 7 6 6 6 6 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 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 18 18 19 20 20 21 21 21 22 23 23 24 24 25 26 28 28 28 29 29 29 30 30 30 17 25 28 26 29 27 30 8 16 17 7 8 31 32 9 11 33 34 10 12 13 15 14 35 18 36 14 37 38 19 39 40 41 42 20 19 43 44 22 45 22 23 24 46 26 47 25 48 27 27 49 50 51 52 53 54 55 56 57 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 20 17 45 22 46 21 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 4.5981 2.866 6.3301 4.5981 6.3301 7.1962 7.1962 6.3301 8.0622 8.0622 6.3301 8.9561 7.1962 6.3301 8.9561 7.1962 5.4641 9.8622 9.8622 5.4641 4.5981 4.5981 5.4641 3.732 3.732 5.4641 4.5981 2 7.1962 3.732 7.4082 7.8067 6.1181 5.7196 5.7932 8.949 7.1962 5.7932 8.949 6.8862 7.7331 7.5062 10.3979 10.3979 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 0.9827 -4.0173 -4.0173 -5.0173 0.9827 2.4827 3.4827 1.9827 3.9827 4.9827 3.9827 3.448 5.4827 4.9827 5.5173 0.4827 0.4827 3.9618 5.0035 -0.5173 -2.0173 -1.0173 -2.5173 -2.5173 -3.5173 -3.5173 -4.0173 -3.5173 -3.5173 -5.5173 1.9001 2.5903 2.5653 1.875 3.6727 2.828 6.1027 5.2927 6.1373 -0.0543 0.1727 1.0196 3.6498 5.3156 -0.8273 -0.7073 -2.2073 -2.2073 -2.9804 -3.2073 -4.0543 -4.0543 -3.2073 -2.9804 -4.9804 -5.8273 -6.0543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 10 11 12 13 15 18 21 21 23 24 25 26 9 11 10 12 13 15 14 18 14 19 19 23 24 26 25 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 551 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 00000371E07A38000000000000000000000000000000000000003060C0000000000000C15400001E00000000000C04C198063206C30004008802215210008208002020000888000E88C80D272284B11B84302225C6158AA98790E0DC0EA0000308001040004000061000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-methyl-N-[2-(1-naphthyl)ethyl]-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-methyl-N-[2-(1-naphthalenyl)ethyl]-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>-methyl-<I>N</I>-(2-naphthalen-1-ylethyl)-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-methyl-N-(2-naphthalen-1-ylethyl)-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-methyl-N-(2-naphthalen-1-ylethyl)-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-methyl-N-[2-(1-naphthyl)ethyl]-3-(3,4,5-trimethoxyphenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27NO4/c1-26(15-14-20-10-7-9-19-8-5-6-11-21(19)20)24(27)13-12-18-16-22(28-2)25(30-4)23(17-18)29-3/h5-13,16-17H,14-15H2,1-4H3/b13-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PMAYAWDFKYIEIE-OUKQBFOZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.19400834 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC1=CC=CC2=CC=CC=C21)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC1=CC=CC2=CC=CC=C21)C(=O)/C=C/C3=CC(=C(C(=C3)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 2021.05.07 405.19400834 30 0 0 0 1 1 0 0 1 -1