70388249 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 8 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 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 10 19 11 20 12 21 15 33 17 8 17 30 8 15 22 23 24 25 13 14 16 11 12 13 14 26 27 28 29 18 31 18 32 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 9 31 18 17 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 42 5.4641 7.1962 3.732 2 5.4641 3.732 2.866 3.732 5.4641 5.4641 6.3301 4.5981 6.3301 4.5981 2.866 5.4641 4.5981 4.5981 6.3301 8.0622 2.866 2.654 2.2554 3.9441 4.3426 6.8671 4.0611 3.0781 3.4766 3.1951 6.001 4.0611 2 6.6401 6.8671 6.0201 7.7522 8.5991 8.3722 2.556 2.3291 3.176 4.56 3.56 3.56 -4.44 -1.44 -1.44 -2.94 -2.44 1.56 3.56 3.06 3.06 2.06 2.06 -3.94 0.56 -0.94 0.06 5.06 3.06 3.06 -2.3574 -3.0477 -3.0226 -2.3323 1.75 1.75 -4.5226 -3.8323 -1.13 0.25 0.37 -5.06 4.5231 5.37 5.5969 2.5231 2.75 3.5969 3.5969 2.75 2.5231 8 8 8 8 8 8 1 9 9 10 10 11 12 16 13 14 11 12 13 14 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 320 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 2 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 00000371E0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C04E19806320682C006008802215210008208002020000888800E88C80D372284311A84702227D6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-oxidanylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H21NO5/c1-19-12-9-11(10-13(20-2)15(12)21-3)5-6-14(18)16-7-4-8-17/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,16,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AXWMOTBVNDIPKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.14197277 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H21NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.14197277 21 0 0 0 1 0 1 0 1 -1