2103217 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 8 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 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 14 14 15 37 17 23 5 6 7 8 9 10 24 25 26 27 28 29 30 31 32 12 33 13 34 12 13 14 35 36 16 18 17 19 20 21 38 22 39 21 40 41 23 42 43 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 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 2.134 3.866 5.626 3 3 3 2 4 3.866 2.134 3 3.866 2.134 3 3.866 4.732 4.732 3 5.626 3.866 3 6.5321 6.5321 3.62 3 2.38 2 1.38 2 4 4.62 4 4.403 1.597 4.403 1.597 4.403 2.4631 5.6188 3.866 2.4631 7.0678 7.0678 -1.2327 -1.2327 -4.2673 3.2673 2.2673 4.2673 3.2673 3.2673 1.7673 1.7673 0.2673 0.7673 0.7673 -0.7327 -2.2327 -2.7327 -3.7327 -2.7327 -2.198 -4.2327 -3.7327 -2.7118 -3.7535 4.2673 4.8873 4.2673 3.8873 3.2673 2.6473 2.6473 3.2673 3.8873 2.0773 2.0773 0.4573 0.4573 -0.9227 -2.4227 -1.578 -4.8527 -4.0427 -2.3998 -4.0656 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 9 10 11 11 15 15 16 16 17 18 19 20 22 17 23 9 10 12 13 12 13 16 18 17 19 20 21 22 21 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 406 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000E08C19E043EC0F2C81000A8033577540082802035022008D8213864D80820F2C0D5D1842508609400C8C9871888C08FC0000000040200008000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-(5-quinolyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-(5-quinolinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-<I>tert</I>-butyl-<I>N</I>-quinolin-5-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-quinolin-5-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-quinolin-5-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-(5-quinolyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N2O/c1-20(2,3)15-11-9-14(10-12-15)19(23)22-18-8-4-7-17-16(18)6-5-13-21-17/h4-13H,1-3H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RHSGOMCGIGMUBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.157563266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.157563266 23 0 0 0 0 0 0 0 1 -1