69851062 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 56 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 26 26 27 27 27 28 28 29 29 30 16 25 7 23 25 9 13 37 15 16 39 22 29 8 11 14 16 10 31 32 22 33 34 12 35 17 24 18 19 17 36 20 21 38 20 40 21 41 42 43 26 44 45 46 47 48 49 27 28 50 51 52 53 30 54 30 55 56 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 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 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 56 4.5981 2.866 3.732 6.3301 6.3301 8.9282 4.5981 5.4641 7.1962 7.1962 4.5981 5.4641 6.3301 6.3301 6.3301 5.4641 6.3301 5.4641 7.1962 5.4641 7.1962 8.0622 3.732 5.4641 2.866 8.0622 2 8.9282 9.7942 9.7942 7.4082 7.8067 6.9841 6.5856 4.0611 6.8671 5.7932 6.8671 6.8671 4.9272 7.7331 4.9272 7.7331 4.352 3.732 3.112 4.8441 5.4641 6.0841 7.5252 2.31 1.4631 1.69 8.9282 10.3312 10.3312 -1.5 -4.5 -3 2.5 -1.5 4 -3.5 -3 3 4 -4.5 -5 1.5 -3.5 -0.5 -2 -4.5 1 1 0 0 4.5 -2 -6 -3.5 5.5 -3 6 4.5 5.5 2.4174 3.1077 4.5826 3.8923 -4.81 -3.19 2.81 -4.81 -1.81 1.31 1.31 -0.31 -0.31 -2 -1.38 -2 -6 -6.62 -6 5.81 -2.4631 -2.69 -3.5369 6.62 4.19 5.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 11 12 13 13 14 15 15 18 19 22 26 28 29 22 29 8 11 14 12 17 18 19 17 20 21 20 21 26 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07BB0000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043EC093C81000A8033577540082802035022008D8A13864D80820FAC0D591842188609600C8C9C71888008E40008040000200008001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[acetyl(methyl)amino]-4-methyl-N-[4-[2-(2-pyridyl)ethylamino]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[acetyl(methyl)amino]-4-methyl-N-[4-[2-(2-pyridinyl)ethylamino]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[acetyl(methyl)amino]-4-methyl-<I>N</I>-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[acetyl(methyl)amino]-4-methyl-N-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[ethanoyl(methyl)amino]-4-methyl-N-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[acetyl(methyl)amino]-4-methyl-N-[4-[2-(2-pyridyl)ethylamino]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H26N4O2/c1-17-7-12-22(23(16-17)28(3)18(2)29)24(30)27-21-10-8-20(9-11-21)26-15-13-19-6-4-5-14-25-19/h4-12,14,16,26H,13,15H2,1-3H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RSNGALMQABRPMQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.20557608 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H26N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)C(=O)NC2=CC=C(C=C2)NCCC3=CC=CC=N3)N(C)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)C(=O)NC2=CC=C(C=C2)NCCC3=CC=CC=N3)N(C)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.20557608 30 0 0 0 0 0 0 0 1 -1