56642970 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 8 8 8 8 7 7 7 6 6 6 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 2 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 23 23 24 24 25 26 26 27 10 11 15 20 16 21 22 8 9 12 7 22 46 25 10 28 29 11 30 31 32 33 34 35 13 14 17 36 18 37 16 22 38 39 40 19 41 19 42 25 21 23 24 26 43 27 44 45 27 47 48 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 15 2 16 22 38 3 1 7 -1 6 25 19 45 1 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 14.1923 4.666 4.666 6.3981 12.4603 7.2641 8.1301 13.3263 12.4603 14.1923 13.3263 11.5942 11.5942 10.7282 5.5321 5.5321 10.7282 9.8622 9.8622 3.8 3.8 6.3981 2.9061 2.9061 8.9962 2 2 13.7248 12.9278 11.8497 12.2482 14.8029 14.4044 12.9278 13.7248 12.1312 10.7282 5.5321 6.1426 5.7441 10.7282 9.3252 2.9132 2.9132 8.9962 7.2641 1.4643 1.4643 -2.0173 0.4827 2.4827 -0.5173 -1.0173 0.9827 0.4827 -0.5173 -2.0173 -1.0173 -2.5173 -0.5173 0.4827 -1.0173 0.9827 1.9827 0.9827 -0.5173 0.4827 0.9827 1.9827 0.4827 0.448 2.5173 0.9827 0.9619 2.0035 -0.0424 -0.0424 -1.9097 -2.5999 -1.125 -0.4347 -2.9923 -2.9923 0.7927 -1.6373 0.3627 1.875 2.5653 1.6027 -0.8273 -0.172 3.1373 1.6027 1.6027 0.6498 2.3156 8 8 8 8 3 8 8 8 8 8 8 8 8 12 12 13 14 15 17 18 20 20 21 23 24 26 13 14 17 18 22 19 19 21 23 24 26 27 27 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 515 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C6881000000000000914000001E00180000000C1CE1980630C683620400A802357350029208002122001A88016EEC980F26A6C4B19F87382AE6F811DAE80790C0000E08000000000040001000000000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(E)-(4-morpholinophenyl)methyleneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(E)-[4-(4-morpholinyl)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(<I>E</I>)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(E)-(4-morpholinobenzylidene)amino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H21N3O4/c24-20(19-14-26-17-3-1-2-4-18(17)27-19)22-21-13-15-5-7-16(8-6-15)23-9-11-25-12-10-23/h1-8,13,19H,9-12,14H2,(H,22,24)/b21-13+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QWWCJHYBLNESQU-FYJGNVAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.15320616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H21N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1C2=CC=C(C=C2)C=NNC(=O)C3COC4=CC=CC=C4O3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1C2=CC=C(C=C2)/C=N/NC(=O)C3COC4=CC=CC=C4O3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.15320616 27 1 0 1 1 1 0 0 1 -1