60335635 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 7 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 18 19 19 20 20 20 21 21 21 8 16 20 17 21 5 8 9 6 22 23 7 24 25 10 26 27 11 28 29 30 19 31 13 32 13 14 15 33 17 34 16 35 18 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 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 1 1 1 11 8 32 13 33 12 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 3.732 2 5.4641 5.4641 5.4641 6.3301 6.3301 4.5981 6.3301 7.1962 4.5981 3.732 3.732 4.5981 2.866 2.866 4.5981 3.732 7.1962 2 5.4641 5.252 4.8535 6.5422 6.9407 6.1181 5.7196 6.0201 6.8671 6.6401 7.7331 5.135 3.1951 5.135 2.3291 3.732 7.7331 6.6592 1.38 2 2.62 4.8441 5.4641 6.0841 1 -4 -4 1 2 2.5 3.5 0.5 0.5 4 -0.5 -2 -1 -2.5 -2.5 -3.5 -3.5 -4 5 -5 -5 2.5826 1.8923 1.9174 2.6077 4.0826 3.3923 -0.0369 0.19 1.0369 3.69 -0.81 -0.69 -2.19 -2.19 -4.62 5.31 5.31 -5 -5.62 -5 -5 -5.62 -5 8 8 8 8 8 8 12 12 14 15 16 17 14 15 17 16 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 342 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E08C80C272284B11A84302025C61588A98780E01C0E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-pent-4-enyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-pent-4-enyl-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-(3,5-dimethoxyphenyl)-<I>N</I>-methyl-<I>N</I>-pent-4-enylprop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-pent-4-enylprop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-pent-4-enyl-prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-pent-4-enyl-acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H23NO3/c1-5-6-7-10-18(2)17(19)9-8-14-11-15(20-3)13-16(12-14)21-4/h5,8-9,11-13H,1,6-7,10H2,2-4H3/b9-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QPTLSMKZQQYWRT-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 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 CN(CCCC=C)C(=O)C=CC1=CC(=CC(=C1)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CCCC=C)C(=O)/C=C/C1=CC(=CC(=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