155774 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 45 46 47 48 49 8 8 8 8 8 7 7 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 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 11 12 17 44 18 19 13 24 49 9 10 13 13 15 40 14 16 41 11 25 26 12 27 28 29 30 31 32 15 33 34 35 36 17 37 38 18 39 42 43 20 21 22 45 23 46 24 47 24 48 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 17 2 16 18 39 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 43 44 45 46 47 48 49 8.9282 2.866 2.866 5.4641 2.866 7.1962 6.3301 4.5981 7.1962 8.0622 8.0622 8.9282 6.3301 5.4641 5.4641 4.5981 3.732 3.732 2.866 2 3.732 2 3.732 2.866 6.9841 6.5856 7.6636 8.4607 8.4607 7.6636 9.1403 9.5388 5.6762 6.0747 5.252 4.8535 4.8101 5.2087 3.732 6.8671 4.0611 3.9441 4.3426 2.866 1.4631 4.269 1.4631 4.269 2.3291 5.655 0.155 -1.845 4.655 -5.845 4.655 3.155 1.155 5.655 4.155 6.155 4.655 4.155 1.655 2.655 0.155 -0.345 -1.345 -2.845 -3.345 -3.345 -4.345 -4.345 -4.845 6.2376 5.5473 3.68 3.68 6.63 6.63 4.0724 4.7627 1.0724 1.7627 3.2376 2.5473 -0.4276 0.2627 0.275 2.845 1.465 -1.9276 -1.2373 0.775 -3.035 -3.035 -4.655 -4.655 -6.155 3 8 8 8 8 8 8 17 19 19 20 21 22 23 2 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 358 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00100800000814E19006310683C006008800204210000208002020000888800E08888F762286311A977820AED6139BB807C040000001000000000000000200000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-4-morpholinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[[2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DXPOSRCHIDYWHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.17942091 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H25N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.17942091 24 1 0 1 0 0 0 0 1 -1