50978789 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 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 16 17 19 19 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 28 28 29 29 30 12 18 9 16 35 10 12 38 18 19 45 20 29 8 9 15 12 13 14 11 31 32 18 33 34 17 36 17 37 41 42 43 20 39 40 44 21 22 25 23 24 26 46 27 47 48 49 50 28 51 27 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 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 5.4641 7.1962 4.5981 7.1962 8.9282 2.866 5.4641 6.3301 5.4641 7.1962 8.0622 6.3301 7.1962 6.3301 4.5981 4.5981 7.1962 8.0622 8.9282 3.732 9.7942 8.0622 9.7942 10.6603 3.732 8.0622 8.9282 2.866 2 2 6.9841 6.5856 8.2742 8.6728 4.0611 7.7331 6.3301 7.7331 4.8101 5.2087 4.9081 4.0611 4.2881 7.7331 9.4651 7.5252 10.3312 10.3503 11.1972 10.9703 4.269 7.5252 8.9282 2.866 1.4631 1.4631 0.25 3.25 -3.25 0.25 3.25 -4.25 -1.75 -1.25 -2.75 1.25 1.75 -0.25 -1.75 -3.25 -1.25 -4.25 -2.75 2.75 4.25 -4.75 4.75 4.75 5.75 4.25 -5.75 5.75 6.25 -6.25 -4.75 -5.75 1.8326 1.1423 1.1674 1.8577 -2.94 -1.44 -3.87 -0.06 -4.8326 -4.1423 -0.7131 -0.94 -1.7869 -3.06 2.94 4.44 6.06 3.7131 3.94 4.7869 -6.06 6.06 6.87 -6.87 -4.44 -6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 13 14 19 19 20 21 22 23 25 26 28 29 20 29 8 9 13 14 17 17 21 22 25 23 26 27 28 27 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043EC092C81000A8033577540082802035022008D8A13864D80860FAC0D591942108609600C8C9871C88808E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[3-(2-methylanilino)-3-oxo-propyl]-3-(2-pyridylmethylamino)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[3-(2-methylanilino)-3-oxopropyl]-3-(2-pyridinylmethylamino)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-<I>N</I>-[3-(2-methylanilino)-3-oxopropyl]-3-(pyridin-2-ylmethylamino)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[3-(2-methylanilino)-3-oxopropyl]-3-(pyridin-2-ylmethylamino)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[3-[(2-methylphenyl)amino]-3-oxidanylidene-propyl]-3-(pyridin-2-ylmethylamino)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-keto-3-(o-toluidino)propyl]-2-methyl-3-(2-pyridylmethylamino)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H26N4O2/c1-17-8-3-4-11-21(17)28-23(29)13-15-26-24(30)20-10-7-12-22(18(20)2)27-16-19-9-5-6-14-25-19/h3-12,14,27H,13,15-16H2,1-2H3,(H,26,30)(H,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UIDBOXLUHIUPDX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.20557608 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H26N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1NC(=O)CCNC(=O)C2=C(C(=CC=C2)NCC3=CC=CC=N3)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1NC(=O)CCNC(=O)C2=C(C(=CC=C2)NCC3=CC=CC=N3)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.20557608 30 0 0 0 0 0 0 0 1 -1