56642833 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 50 51 52 53 54 55 35 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 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 2 2 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 21 21 22 22 23 24 24 25 25 26 26 27 28 29 29 30 31 31 31 28 14 16 11 20 31 8 9 33 7 11 43 23 10 11 32 12 13 34 35 36 18 37 19 38 15 21 22 23 17 39 40 24 25 20 41 20 42 26 44 27 45 46 28 47 29 48 27 49 50 30 30 51 52 53 54 55 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 8 5 10 11 32 3 1 7 -1 6 23 15 46 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 49 50 51 52 53 54 55 2.866 5.4641 9.7942 9.7942 9.7942 8.0622 8.0622 8.9282 9.7942 8.0622 8.9282 10.6603 8.9282 6.3301 7.1962 4.5981 3.732 10.6603 8.9282 9.7942 6.3301 8.0622 7.1962 3.732 2.866 7.1962 8.0622 2.866 2 2 10.6603 9.4651 10.3312 8.3722 7.5252 7.7522 11.1972 8.3913 4.1996 4.9966 11.1972 8.3913 7.5252 5.7932 8.5991 6.6592 4.269 2.866 7.1962 8.5991 1.4631 1.4631 10.9703 11.1972 10.3503 -1 -3.5 -1 5 1 -1 -2 0.5 2 1 -0.5 2.5 2.5 -4 -3.5 -4 -3.5 3.5 3.5 4 -5 -4 -2.5 -2.5 -4 -5.5 -5 -2 -3.5 -2.5 5.5 0.19 0.69 1.5369 1.31 0.4631 2.19 2.19 -4.475 -4.475 3.81 3.81 -0.69 -5.31 -3.69 -2.19 -2.19 -4.62 -6.12 -5.31 -3.81 -2.19 4.9631 5.81 6.0369 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 14 14 15 17 17 18 19 21 22 24 25 26 28 29 10 12 13 18 19 15 21 22 24 25 20 20 26 27 28 29 27 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000010000000000000000000000000000000003060C0000000000000015000001E0058000001AC2CE1980632C682E20400A802357350009208002122041A8881AE6CB80C66A2C4B1BB963828E4D811C8EA17B0C0200E00400010000800000080002000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methyleneamino]-2-(4-methoxyanilino)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)amino]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-[2-(3-bromobenzyl)oxybenzylidene]amino]-2-(p-anisidino)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24BrN3O3/c1-17(27-21-10-12-22(30-2)13-11-21)24(29)28-26-15-19-7-3-4-9-23(19)31-16-18-6-5-8-20(25)14-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QMOIYTIUVMMHAZ-CVKSISIWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.10010 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24BrN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NN=CC1=CC=CC=C1OCC2=CC(=CC=C2)Br)NC3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N/N=C/C1=CC=CC=C1OCC2=CC(=CC=C2)Br)NC3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.10010 31 1 0 1 1 1 0 0 1 -1