22478975 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 26 26 27 27 28 29 29 29 20 29 14 25 7 14 34 15 25 38 19 46 47 10 11 12 13 16 14 17 18 12 30 13 31 32 33 19 24 23 35 21 36 22 37 26 21 22 39 40 25 41 27 42 28 43 28 44 45 48 49 50 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 16 8 35 23 41 25 2 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 2.866 2 3.732 3.732 5.4641 7.1962 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 2.866 5.4641 3.732 2 3.732 6.3301 2.866 2 3.732 4.5981 4.5981 4.5981 6.3301 4.5981 5.4641 2 5.135 2.3291 5.135 2.3291 4.269 3.1951 1.4631 4.269 6.001 1.4631 4.269 5.135 4.0611 6.8671 4.0611 5.4641 7.7331 7.1962 1.69 1.4631 2.31 -6.5 -2 4 -2 4 5 -1 1 -3.5 -0.5 -0.5 0.5 0.5 -2.5 5 2 -4 -4 5.5 -5.5 -5 -5 2.5 5.5 3.5 6.5 6.5 7 -7 -0.81 -0.81 0.81 0.81 -2.31 2.31 -3.69 -3.69 3.69 -5.31 -5.31 2.19 5.19 6.81 6.81 7.62 5.31 4.38 -6.4631 -7.31 -7.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 11 15 15 17 18 19 20 20 24 26 27 10 11 12 13 17 18 12 13 19 24 21 22 26 21 22 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003060C0000000000000015000001E00100000000C0C81980232C682C00400880225525000820800252200088801067CC80C6632C4B59B94312864D411C8E98798DC02CE28000000000000205000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-3-(2-aminoanilino)-3-oxo-prop-1-enyl]phenyl]-4-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[(<I>E</I>)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-3-[(2-aminophenyl)amino]-3-oxidanylidene-prop-1-enyl]phenyl]-4-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-3-(2-aminoanilino)-3-keto-prop-1-enyl]phenyl]-4-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21N3O3/c1-29-19-13-9-17(10-14-19)23(28)25-18-11-6-16(7-12-18)8-15-22(27)26-21-5-3-2-4-20(21)24/h2-15H,24H2,1H3,(H,25,28)(H,26,27)/b15-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QYAHZIRDOJMWNX-OVCLIPMQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.15829154 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C=CC(=O)NC3=CC=CC=C3N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)/C=C/C(=O)NC3=CC=CC=C3N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.15829154 29 0 0 0 1 1 0 0 1 -1