60483969 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 57 58 59 8 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 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 12 13 16 25 28 8 9 10 15 16 46 18 20 48 18 22 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 15 42 43 44 45 17 18 19 21 47 23 24 22 49 50 26 51 27 52 26 27 53 54 29 55 56 57 58 59 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 56 57 58 59 2 8.9282 14.1244 3.732 8.0622 10.6603 11.5263 4.5981 3.732 2.866 5.4641 2.866 2 6.3301 7.1962 8.9282 9.7942 10.6603 9.7942 11.5263 10.6603 11.5263 12.3923 11.5263 13.2583 13.2583 12.3923 14.1244 14.9904 4.9966 4.1996 3.9441 4.3426 3.2646 2.4675 5.0656 5.8626 2.4675 3.2646 1.788 1.3894 6.7287 5.9316 6.7976 7.5947 8.0622 9.2573 10.1233 10.6603 12.0632 12.3923 10.9893 13.7953 12.3923 13.5138 13.9123 14.6804 15.5273 15.3004 0.25 0.25 -1.75 1.25 1.75 0.25 1.75 1.75 0.25 1.75 1.25 -0.25 1.25 1.75 1.25 1.25 1.75 1.25 2.75 -0.25 3.25 2.75 0.25 -1.25 -1.25 -0.25 -1.75 -2.75 -3.25 2.225 2.225 -0.3326 0.3577 2.225 2.225 0.7751 0.7751 -0.7249 -0.7249 1.8326 1.1423 2.225 2.225 0.7751 0.7751 2.37 3.06 -0.06 3.87 3.06 0.87 -1.56 0.06 -2.37 -2.6423 -3.3326 -3.7869 -3.56 -2.7131 8 8 8 8 8 8 8 8 8 8 8 8 7 7 17 17 19 20 20 21 23 24 25 25 18 22 18 19 21 23 24 22 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C588000000000000001C000001E00100000000C0CE19A063FF693C81400A8023777740082882935222009D8A13E6CD88E26FAC4FD9B8739A8ECD613D8E9E7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyanilino)-N-(4-morpholinobutyl)pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyanilino)-N-[4-(4-morpholinyl)butyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyanilino)-<I>N</I>-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyanilino)-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethoxyphenyl)amino]-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-morpholinobutyl)-2-(p-phenetidino)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H30N4O3/c1-2-29-19-9-7-18(8-10-19)25-21-20(6-5-12-23-21)22(27)24-11-3-4-13-26-14-16-28-17-15-26/h5-10,12H,2-4,11,13-17H2,1H3,(H,23,25)(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DXAFQVCTHIRHNZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.23179083 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H30N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NCCCCN3CCOCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NCCCCN3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.23179083 29 0 0 0 0 0 0 0 1 -1