62871921 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 15 15 16 17 18 19 19 19 20 20 20 10 19 14 6 14 23 16 17 17 20 31 7 9 8 12 10 21 11 22 11 24 25 26 27 14 15 16 18 28 29 18 30 32 33 34 35 36 37 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 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 3.732 5.4641 3.732 3.732 4.5981 3.732 2.866 2.866 4.5981 3.732 4.5981 2 4.5981 4.5981 5.4641 3.732 4.5981 5.4641 4.5981 5.4641 2.3291 5.135 3.1951 5.135 2.31 1.4631 1.69 6.001 3.1951 6.001 4.0611 4.2881 5.135 4.9081 5.7741 6.001 5.1541 -4.25 -0.25 -0.25 2.75 4.25 -1.25 -1.75 -2.75 -1.75 -3.25 -2.75 -1.25 1.25 0.25 1.75 1.75 3.25 2.75 -4.75 4.75 -3.06 -1.44 0.06 -3.06 -0.7131 -0.94 -1.7869 1.44 1.44 3.06 4.56 -5.2869 -5.06 -4.2131 4.2131 5.06 5.2869 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 8 9 10 13 13 15 17 16 17 7 9 8 10 11 11 15 16 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 324 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330000000000000000000000000000000000000003C400000000000000001C000001E00100000000C0CC19A063FF692C81400A8023777740082882935222009D8A13E6CD88C26FAC4F59B8431A86CD413C8E9E7B8C1100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methoxy-2-methyl-phenyl)-6-(methylamino)pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methoxy-2-methylphenyl)-6-(methylamino)-3-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(4-methoxy-2-methylphenyl)-6-(methylamino)pyridine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methoxy-2-methylphenyl)-6-(methylamino)pyridine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methoxy-2-methyl-phenyl)-6-(methylamino)pyridine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methoxy-2-methyl-phenyl)-6-(methylamino)nicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H17N3O2/c1-10-8-12(20-3)5-6-13(10)18-15(19)11-4-7-14(16-2)17-9-11/h4-9H,1-3H3,(H,16,17)(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IXLOAKQCKZHVLF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)OC)NC(=O)C2=CN=C(C=C2)NC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)OC)NC(=O)C2=CN=C(C=C2)NC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.132076794 20 0 0 0 0 0 0 0 1 -1