70116154 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 15 16 17 17 18 18 19 19 19 20 20 20 14 19 15 20 11 5 8 11 6 7 21 22 23 24 25 26 27 10 28 10 12 13 29 17 14 30 16 31 15 16 32 18 33 34 35 36 37 38 39 40 41 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 8 4 28 10 9 29 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 4.5981 2.866 6.3301 7.1962 8.0622 8.9282 8.0622 6.3301 5.4641 6.3301 7.1962 5.4641 4.5981 4.5981 3.732 3.732 8.0622 8.0622 5.4641 2 8.0622 8.6182 9.4651 9.2382 8.6822 8.0622 7.4422 5.7932 6.8671 6.001 4.5981 3.1951 8.5991 7.5252 8.5991 5.7741 6.001 5.1541 1.69 1.4631 2.31 3.25 2.25 -2.75 -1.25 -0.75 -1.25 0.25 -0.75 0.75 0.25 -2.25 1.75 0.25 2.25 1.75 0.75 -2.75 -3.75 3.75 1.75 -1.37 -1.7869 -1.56 -0.7131 0.25 0.87 0.25 -1.06 0.56 2.06 -0.37 0.44 -2.44 -4.06 -4.06 3.2131 4.06 4.2869 2.2869 1.44 1.2131 1 8 8 8 8 8 8 8 9 9 12 13 14 15 10 12 13 14 16 15 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 352 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00000000000C2CC198063206830004008802215650008208002022000888000E88C80D262284311A80302224C6118AA88780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)vinyl]-N-isopropyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethenyl]-N-propan-2-yl-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(3,4-dimethoxyphenyl)ethenyl]-<I>N</I>-propan-2-ylprop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethenyl]-N-propan-2-ylprop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethenyl]-N-propan-2-yl-prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)vinyl]-N-isopropyl-acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21NO3/c1-6-16(18)17(12(2)3)10-9-13-7-8-14(19-4)15(11-13)20-5/h6-12H,1H2,2-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GAOPHKFZFPVSJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.15214353 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(C=CC1=CC(=C(C=C1)OC)OC)C(=O)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(C=CC1=CC(=C(C=C1)OC)OC)C(=O)C=C 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 2021.05.07 275.15214353 20 0 0 0 1 0 1 0 1 -1