62329048 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 17 17 17 18 18 19 19 20 21 21 21 7 9 15 6 15 28 16 21 35 16 20 11 12 8 22 23 17 24 25 13 14 15 16 18 13 26 14 27 29 30 31 32 33 19 34 20 36 37 38 39 40 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 3.732 5.4641 3.732 6.3301 5.4641 3.732 2.866 2.866 3.732 4.5981 4.5981 2.866 4.5981 2.866 4.5981 5.4641 2 3.732 3.732 4.5981 7.1962 2.2554 2.654 3.4766 3.0781 5.135 2.3291 3.1951 5.135 2.3291 2.31 1.4631 1.69 3.1951 6.3301 3.1951 4.5981 6.8862 7.7331 7.5062 2.75 -1.25 -1.25 -2.75 -4.25 -0.25 3.25 4.25 1.75 -2.75 0.25 0.25 1.25 1.25 -1.75 -3.25 4.75 -3.25 -4.25 -4.75 -3.25 3.3577 2.6674 4.1423 4.8326 -0.06 -0.06 -1.56 1.56 1.56 5.2869 5.06 4.2131 -2.94 -2.13 -4.56 -5.37 -3.7869 -3.56 -2.7131 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 10 11 12 18 19 16 20 11 12 13 14 16 18 13 14 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C400000000000000001C000001E00100000000C0CE19A063FF692C81400A8023777740082882935222009D8A13E6CD88C26FAC4F59B8639A8ECD413C8E9E7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)-N-(4-propoxyphenyl)pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)-N-(4-propoxyphenyl)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)-<I>N</I>-(4-propoxyphenyl)pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)-N-(4-propoxyphenyl)pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)-N-(4-propoxyphenyl)pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)-N-(4-propoxyphenyl)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19N3O2/c1-3-11-21-13-8-6-12(7-9-13)19-16(20)14-5-4-10-18-15(14)17-2/h4-10H,3,11H2,1-2H3,(H,17,18)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFUQFCWJKRJYCP-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 2021.10.14 285.147726857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCOC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCOC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.147726857 21 0 0 0 0 0 0 0 1 -1