60592246 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 20 21 21 21 8 15 20 17 21 5 6 8 7 22 23 9 24 25 13 19 10 26 27 28 12 29 12 14 16 30 31 32 33 15 34 17 18 35 18 36 37 38 39 40 41 42 43 44 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 10 8 29 12 30 11 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 4.5981 2.866 4.5981 6.3301 6.3301 7.1962 7.1962 5.4641 8.0622 5.4641 4.5981 4.5981 7.1962 3.732 3.732 5.4641 4.5981 5.4641 8.0622 2 5.4641 6.1181 5.7196 6.7976 7.5947 8.3722 8.5991 7.7522 6.001 4.0611 7.8162 7.1962 6.5762 3.1951 6.001 6.001 8.0622 8.5991 2.31 1.4631 1.69 5.1541 6.001 5.7741 2 -3 -4 2 3 1.5 3.5 1.5 2 0.5 -1 0 4.5 -1.5 -2.5 -1.5 -3 -2.5 3 -2.5 -4.5 3.5826 2.8923 1.025 1.025 1.4631 2.31 2.5369 0.19 0.31 4.5 5.12 4.5 -1.19 -1.19 -2.81 2.38 3.31 -1.9631 -2.19 -3.0369 -5.0369 -4.81 -3.9631 8 8 8 8 8 8 11 11 14 15 16 17 14 16 15 17 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 378 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D262284311A84302224C6118AA98780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylallyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-(3,4-dimethoxyphenyl)-<I>N</I>-ethyl-<I>N</I>-(2-methylprop-2-enyl)prop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylallyl)acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H23NO3/c1-6-18(12-13(2)3)17(19)10-8-14-7-9-15(20-4)16(11-14)21-5/h7-11H,2,6,12H2,1,3-5H3/b10-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JSQBMZDTPKTBSD-CSKARUKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.16779360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H23NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC(=C)C)C(=O)C=CC1=CC(=C(C=C1)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC(=C)C)C(=O)/C=C/C1=CC(=C(C=C1)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 38.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.16779360 21 0 0 0 1 1 0 0 1 -1