69226318 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 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 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 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 16 17 17 18 18 18 19 20 20 21 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 12 25 15 26 14 22 27 23 28 8 13 14 8 9 29 30 31 32 10 11 12 33 16 34 15 35 36 37 17 16 38 19 39 19 20 21 40 22 41 24 42 23 24 43 44 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 14 39 19 18 40 3 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 4.5981 2.866 6.3301 9.7942 11.5263 7.1962 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 8.0622 7.1962 3.732 3.732 8.0622 8.9282 8.0622 8.9282 9.7942 9.7942 10.6603 10.6603 5.4641 2 8.9282 12.3923 6.9407 6.5422 5.7196 6.1181 6.001 4.5981 8.3722 8.5991 7.7522 3.1951 8.5991 7.5252 8.3913 9.7942 11.1972 5.7741 6.001 5.1541 1.69 1.4631 2.31 8.6182 8.3913 9.2382 12.7023 12.9292 12.0823 5 4 -1 -5 -4 0.5 2 1 2.5 3.5 2 4 1 -0.5 3.5 2.5 -1 -2.5 -2 -3.5 -2 -4 -3.5 -2.5 5.5 3.5 -5.5 -3.5 1.8923 2.5826 1.1077 0.4174 3.81 1.38 0.4631 1.31 1.5369 2.19 -0.69 -2.31 -3.81 -1.38 -2.19 4.9631 5.81 6.0369 4.0369 3.19 2.9631 -4.9631 -5.81 -6.0369 -4.0369 -3.19 -2.9631 8 8 8 8 8 8 1 8 8 8 8 8 8 9 9 10 11 12 15 17 18 18 20 21 22 23 10 11 12 16 15 16 19 20 21 22 24 23 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800000000000000000000000000000000000000306000000000000000014000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D262284B11B84302224C6118AA98790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4-dimethoxyphenyl)-<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-<I>N</I>-methylprop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4-dimethoxyphenyl)-N-homoveratryl-N-methyl-acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H27NO5/c1-23(13-12-17-7-10-19(26-3)21(15-17)28-5)22(24)11-8-16-6-9-18(25-2)20(14-16)27-4/h6-11,14-15H,12-13H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DRJAASQJXDFHGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.18892296 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H27NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.18892296 28 0 0 0 1 0 1 0 1 -1