55588093 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 60 8 8 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 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 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 22 23 23 24 24 25 26 28 28 28 29 29 29 30 30 30 31 31 31 12 15 22 18 28 25 29 26 30 27 31 8 11 12 9 10 32 10 33 34 35 36 13 37 38 14 15 16 17 39 19 18 40 21 41 20 20 42 43 23 24 44 45 46 26 47 25 48 27 27 49 50 51 52 53 54 55 56 57 58 59 60 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 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 14 12 39 17 41 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 58 59 60 4.5981 8.9282 8.9282 2.866 6.3301 4.5981 6.3301 6.3301 6.8301 5.8301 7.1962 5.4641 8.0622 5.4641 8.9282 8.0622 4.5981 8.9282 9.7942 9.7942 4.5981 9.7942 5.4641 3.732 3.732 5.4641 4.5981 9.7942 2 7.1962 3.732 6.929 7.4127 6.9378 5.7225 5.2475 6.7976 7.5947 6.001 7.5252 4.0611 10.3312 10.3312 9.4842 10.3312 10.1042 6.001 3.1951 10.1042 10.3312 9.4842 2.31 1.4631 1.69 7.5062 7.7331 6.8862 3.422 3.1951 4.042 1.75 0.25 4.25 -3.25 -3.25 -4.25 1.75 2.75 3.616 3.616 1.25 1.25 1.75 0.25 1.25 2.75 -0.25 3.25 1.75 2.75 -1.25 -0.25 -1.75 -1.75 -2.75 -2.75 -3.25 4.75 -2.75 -2.75 -4.75 2.5895 3.404 4.2266 4.2266 3.404 0.7751 0.7751 -0.06 3.06 0.06 1.44 3.06 -0.7869 -0.56 0.2869 -1.44 -1.44 4.2131 5.06 5.2869 -2.2131 -2.44 -3.2869 -3.2869 -2.44 -2.2131 -4.2131 -5.06 -5.2869 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 16 18 19 21 21 23 24 25 26 15 16 19 18 20 20 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 2021.05.07 581 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000001800000000000000306000000000000000014000001E00000000000C2CC198063206830004008802215210008208002020000888000E8CC80D272284B11B84302A67C6158AA987F0E03C0E21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-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-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-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>-cyclopropyl-<I>N</I>-[(2,5-dimethoxyphenyl)methyl]-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-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-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-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-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-cyclopropyl-N-(2,5-dimethoxybenzyl)-3-(3,4,5-trimethoxyphenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29NO6/c1-27-19-9-10-20(28-2)17(14-19)15-25(18-7-8-18)23(26)11-6-16-12-21(29-3)24(31-5)22(13-16)30-4/h6,9-14,18H,7-8,15H2,1-5H3/b11-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IJTYDNVYOCKQCE-IZZDOVSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.19948764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)CN(C2CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)CN(C2CC2)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 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.19948764 31 0 0 0 1 1 0 0 1 -1