70659906 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 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 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 24 24 25 25 26 27 27 28 23 15 16 44 23 24 51 26 28 6 7 8 9 10 11 29 30 31 32 33 34 35 36 37 13 38 14 39 13 14 15 40 41 42 43 17 45 46 18 19 21 47 22 48 21 22 23 49 50 25 26 27 52 53 28 54 55 2 1 1 1 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 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 3.732 8.0622 4.5981 2 8.9282 8.9282 8.9282 9.9282 7.9282 9.7942 8.0622 8.9282 9.7942 8.0622 8.9282 8.0622 7.1962 6.3301 7.1962 5.4641 5.4641 6.3301 4.5981 3.732 3.732 2.866 2.866 2 9.5482 8.9282 8.3082 9.9282 10.5482 9.9282 7.9282 7.3082 7.9282 10.3312 7.5252 10.3312 7.5252 9.1403 9.5388 7.5252 8.2742 8.6728 6.3301 7.7331 4.9272 6.3301 5.135 4.269 2.866 2.866 1.4631 -2.25 0.25 -3.75 -4.25 4.75 3.75 5.75 4.75 4.75 3.25 3.25 1.75 2.25 2.25 0.75 -0.75 -1.25 -0.75 -2.25 -2.25 -1.25 -2.75 -2.75 -4.25 -5.25 -3.75 -5.75 -5.25 5.75 6.37 5.75 4.13 4.75 5.37 5.37 4.75 4.13 3.56 3.56 1.94 1.94 0.1674 0.8577 0.56 -1.3326 -0.6423 -0.13 -2.56 -0.94 -3.37 -4.06 -5.56 -3.13 -6.37 -5.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 10 11 12 12 17 17 18 19 20 20 24 24 25 27 26 28 10 11 13 14 13 14 18 19 21 22 21 22 25 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C608000000000000001D000001E00100000000E08C19A043EC092C81000A8023577540082802035122008D8A13874D80860F2C09591942108609400C8C9871888C08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-tert-butylphenyl)methylamino]methyl]-N-(3-pyridyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-tert-butylphenyl)methylamino]methyl]-N-(3-pyridinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-<I>tert</I>-butylphenyl)methylamino]methyl]-<I>N</I>-pyridin-3-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-tert-butylphenyl)methylamino]methyl]-N-pyridin-3-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-tert-butylphenyl)methylamino]methyl]-N-pyridin-3-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-tert-butylbenzyl)amino]methyl]-N-(3-pyridyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H27N3O/c1-24(2,3)21-12-8-19(9-13-21)16-26-15-18-6-10-20(11-7-18)23(28)27-22-5-4-14-25-17-22/h4-14,17,26H,15-16H2,1-3H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VRIHIZWQTQOGOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.215412493 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H27N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)NC3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)NC3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.215412493 28 0 0 0 0 0 0 0 1 -1