69850832 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 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 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 6 6 7 7 7 9 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 12 15 11 8 22 23 10 11 34 8 14 19 27 8 11 13 12 19 29 30 17 18 31 32 16 33 16 24 20 21 35 20 36 21 37 25 38 39 40 41 42 43 44 45 46 47 48 26 49 28 50 28 51 52 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 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 5.4641 7.1962 8.0622 5.4641 7.1962 2.866 6.3301 7.1962 4.5981 5.4641 6.3301 4.5981 5.4641 6.3301 5.4641 5.4641 6.3301 4.5981 3.732 6.3301 4.5981 8.9282 8.0622 6.3301 3.732 2.866 2 2 5.2087 4.8101 3.9875 4.386 4.9272 4.9272 4.9272 6.8671 4.0611 6.8671 4.0611 8.6182 9.4651 9.2382 8.6822 8.0622 7.4422 5.7101 6.3301 6.9501 4.269 2.866 1.4631 1.4631 2.5 -1.5 -3 -1.5 -4.5 4 -3 -3.5 4 -0.5 -2 3 -3.5 -5 1.5 -4.5 -0 -0 4.5 1 1 -3.5 -2 -6 5.5 6 4.5 5.5 3.8923 4.5826 3.1077 2.4174 -3.19 -1.81 -4.81 -0.31 -0.31 1.31 1.31 -4.0369 -3.81 -2.9631 -2 -1.38 -2 -6 -6.62 -6 5.81 6.62 4.19 5.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 10 10 13 14 15 15 17 18 19 25 26 27 8 14 19 27 8 13 17 18 16 16 20 21 20 21 25 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C588000000000000001F000001E00100000000C0CE19E063FF693C81400A8033777740082882935222009D8213E6CD88C26FAC4F59B8639A8EED413C8E9E7B8C9201C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-6-methyl-N-[4-[2-(2-pyridyl)ethoxy]phenyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-6-methyl-N-[4-[2-(2-pyridinyl)ethoxy]phenyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-6-methyl-<I>N</I>-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-6-methyl-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-6-methyl-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-6-methyl-N-[4-[2-(2-pyridyl)ethoxy]phenyl]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N4O2/c1-16-7-12-20(21(24-16)26(2)3)22(27)25-18-8-10-19(11-9-18)28-15-13-17-6-4-5-14-23-17/h4-12,14H,13,15H2,1-3H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YPJTWQVMQCSRMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.18992602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCC3=CC=CC=N3)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCC3=CC=CC=N3)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.18992602 28 0 0 0 0 0 0 0 1 -1