69762095 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 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 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 10 5 7 9 10 12 39 18 20 6 8 10 11 13 31 32 14 33 34 35 36 16 37 17 20 19 38 16 40 17 18 21 41 42 23 22 43 44 24 45 26 27 25 46 25 47 48 28 49 29 50 30 51 30 52 53 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 13 7 38 19 22 43 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 50 51 52 53 7.2641 8.9962 6.3981 4.666 8.9962 8.1301 9.8622 9.8622 8.1301 7.2641 8.1301 5.5321 9.8622 9.8622 3.8 8.9962 4.666 3.8 10.7282 5.5321 2.9061 10.7282 2.9061 2 2 11.5942 9.8622 11.5942 9.8622 10.7282 10.4728 10.0742 10.3991 7.8201 7.5932 8.4401 7.5932 9.3252 6.3981 10.3991 8.9962 4.666 11.2651 6.069 2.9132 2.9132 1.4643 1.4643 12.1312 9.3252 12.1312 9.3252 10.7282 1 1 2.5 0.5 2 2.5 0.5 2.5 0.5 2 3.5 2 -0.5 3.5 2 4 2.5 1 -1 1 2.5347 -2 0.4653 2.0208 0.9792 -2.5 -2.5 -3.5 -3.5 -4 0.3923 1.0826 2.19 1.0369 0.19 -0.0369 3.81 -0.81 3.12 3.81 4.62 3.12 -0.69 0.69 3.1546 -0.1546 2.3329 0.6671 -2.19 -2.19 -3.81 -3.81 -4.62 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 8 11 12 12 13 14 15 15 15 18 21 22 22 23 24 26 27 28 29 18 20 6 8 11 14 16 17 20 19 16 17 18 21 23 24 26 27 25 25 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C08C19E043EC0F3C81000A8033577540082802035122008D8213874D80860FAC0D591942188609400C8C9C71888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[cinnamyl(methyl)amino]-N-(3-quinolyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[methyl(3-phenylprop-2-enyl)amino]-N-(3-quinolinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[methyl(3-phenylprop-2-enyl)amino]-<I>N</I>-quinolin-3-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[methyl(3-phenylprop-2-enyl)amino]-N-quinolin-3-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[methyl(3-phenylprop-2-enyl)amino]-N-quinolin-3-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[cinnamyl(methyl)amino]-N-(3-quinolyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H23N3O/c1-29(17-9-12-20-10-3-2-4-11-20)25-16-8-6-14-23(25)26(30)28-22-18-21-13-5-7-15-24(21)27-19-22/h2-16,18-19H,17H2,1H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VOERLSBMUVHYMT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.184112366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H23N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC=CC1=CC=CC=C1)C2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC=CC1=CC=CC=C1)C2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.184112366 30 0 0 0 1 0 1 0 1 -1