70537322 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 8 7 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 14 15 15 16 17 18 18 18 19 19 19 20 20 20 10 18 11 19 12 20 16 6 16 22 8 9 21 13 14 15 23 24 25 26 27 28 11 12 13 14 29 30 17 31 17 32 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 15 7 31 17 16 32 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 6.3301 2.866 4.5981 2.866 2.866 4.5981 2 3.732 4.5981 5.4641 3.732 5.4641 3.732 4.5981 3.732 3.732 5.4641 7.1962 2 3.403 2.3291 1.69 1.4631 2.31 3.422 4.269 4.042 6.001 3.1951 5.135 3.1951 5.7741 6.001 5.1541 6.8862 7.7331 7.5062 1.69 1.4631 2.31 3.5 2.5 2.5 -2.5 -2.5 -3.5 0.5 -4 -4 2.5 2 2 1 1 -0.5 -2 -1 4 2 2 -3.19 -2.19 -3.4631 -4.31 -4.5369 -4.5369 -4.31 -3.4631 0.69 0.69 -0.81 -0.69 3.4631 4.31 4.5369 1.4631 1.69 2.5369 2.5369 1.69 1.4631 8 8 8 8 8 8 1 7 7 10 10 11 12 15 13 14 11 12 13 14 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E0723800000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC19806320682C004008802215210008208002020000888800E88C80D272284311A80302225D6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopropyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-propan-2-yl-3-(3,4,5-trimethoxyphenyl)-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-propan-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-propan-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-propan-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopropyl-3-(3,4,5-trimethoxyphenyl)acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H21NO4/c1-10(2)16-14(17)7-6-11-8-12(18-3)15(20-5)13(9-11)19-4/h6-10H,1-5H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ARWDAKKCHINSOW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.14705815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H21NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.14705815 20 0 0 0 1 0 1 0 1 -1