69760929 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 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 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 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 18 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 17 17 19 49 22 23 5 6 7 8 11 12 13 28 29 30 31 32 33 34 35 10 16 17 36 14 15 14 37 15 38 39 40 41 42 43 18 44 45 46 47 48 20 22 21 50 23 24 51 25 26 52 27 53 27 54 55 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 9 10 16 17 36 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 54 55 7.2641 6.3981 4.666 11.5942 10.7282 12.4603 12.0942 11.0942 8.1301 8.9962 9.8622 10.7282 13.3263 8.9962 9.8622 8.1301 7.2641 8.9962 5.5321 4.666 3.8 5.5321 3.8 2.9061 2.9061 2 2 12.0617 12.8588 12.6312 12.4042 11.5573 10.5573 10.7842 11.6312 7.5932 9.8622 11.2651 13.6363 13.8632 13.0163 8.4592 9.8622 7.9181 7.5196 9.3062 9.5331 8.6862 6.3981 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -0.817 0.683 -1.317 -1.317 -0.817 -1.817 -0.451 -2.183 0.683 0.183 -1.317 0.183 -1.317 -0.817 0.683 1.683 0.183 2.183 0.183 0.683 0.183 -0.817 -0.817 0.7177 -1.3516 0.2038 -0.8378 -2.2919 -2.2919 -0.761 0.086 -0.141 -1.873 -2.72 -2.493 0.993 -1.937 0.493 -1.8539 -1.007 -0.7801 -1.127 1.303 2.2656 1.5754 1.6461 2.493 2.72 1.303 1.303 -1.127 1.3376 -1.9716 0.5159 -1.1499 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 9 10 10 11 12 19 19 20 21 21 23 24 25 26 22 23 11 12 16 14 15 14 15 20 22 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000F08C19E043EC0F2C81000A8033577540082802031122008D8213874980860F2C09591942008609400C8C8071888C08FC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,1-dimethylpropyl)phenyl]-N-(3-quinolyl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methylbutan-2-yl)phenyl]-N-(3-quinolinyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methylbutan-2-yl)phenyl]-<I>N</I>-quinolin-3-ylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methylbutan-2-yl)phenyl]-N-quinolin-3-ylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methylbutan-2-yl)phenyl]-N-quinolin-3-yl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-tert-amylphenyl)-N-(3-quinolyl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28N2O/c1-5-21(17-11-13-19(14-12-17)24(3,4)6-2)23(27)26-20-15-18-9-7-8-10-22(18)25-16-20/h7-16,21H,5-6H2,1-4H3,(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UVZMUGOTIKGZMP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.220163521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=C(C=C1)C(C)(C)CC)C(=O)NC2=CC3=CC=CC=C3N=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=C(C=C1)C(C)(C)CC)C(=O)NC2=CC3=CC=CC=C3N=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.220163521 27 1 0 1 0 0 0 0 1 -1