69762113 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 24 25 26 27 27 28 28 29 29 30 14 5 8 11 14 19 46 25 26 6 31 32 7 33 34 9 35 36 10 12 15 16 13 14 37 38 39 17 40 18 41 20 42 21 43 18 44 45 24 26 23 47 23 48 24 25 27 50 49 28 51 29 52 30 53 30 54 55 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 7.2641 8.9962 6.3981 4.666 9.8622 9.8622 10.7282 8.9962 10.7282 8.1301 8.1301 9.8622 8.1301 7.2641 11.5942 9.8622 9.8622 8.9962 5.5321 11.5942 9.8622 3.8 10.7282 4.666 3.8 5.5321 2.9061 2.9061 2 2 10.4728 10.0742 9.2516 9.6501 11.3388 10.9403 7.8201 7.5932 8.4401 10.3991 7.5932 12.1312 9.3252 10.3991 8.9962 6.3981 12.1312 9.3252 4.666 10.7282 6.069 2.9132 2.9132 1.4643 1.4643 1 1 2.5 0.5 0.5 -0.5 -1 2 -2 2.5 0.5 2.5 3.5 2 -2.5 -2.5 3.5 4 2 -3.5 -3.5 2 -4 2.5 1 1 2.5347 0.4653 2.0208 0.9792 0.3923 1.0826 -0.3923 -1.0826 -1.1077 -0.4174 1.0369 0.19 -0.0369 2.19 3.81 -2.19 -2.19 3.81 4.62 3.12 -3.81 -3.81 3.12 -4.62 0.69 3.1546 -0.1546 2.3329 0.6671 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 8 9 9 10 12 13 15 16 17 19 19 20 21 22 22 22 25 27 28 29 25 26 10 12 15 16 13 17 18 20 21 18 24 26 23 23 24 25 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 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 7 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-[methyl(3-phenylpropyl)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-phenylpropyl)amino]-N-(3-quinolinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[methyl(3-phenylpropyl)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-phenylpropyl)amino]-N-quinolin-3-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[methyl(3-phenylpropyl)amino]-N-quinolin-3-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[methyl(3-phenylpropyl)amino]-N-(3-quinolyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H25N3O/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/h2-8,10-11,13-16,18-19H,9,12,17H2,1H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BMBCFOSFCXNSDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.199762429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCCC1=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(CCCC1=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 2021.05.07 395.199762429 30 0 0 0 0 0 0 0 1 -1