68496215 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 11 14 9 14 30 11 33 34 18 21 7 8 11 23 9 24 25 10 26 27 28 29 12 13 15 31 16 32 18 17 35 17 36 37 19 20 38 22 39 22 40 41 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 6 7 8 11 23 3 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 2.866 8.0622 7.1962 3.732 9.7942 4.5981 5.4641 4.5981 6.3301 3.732 3.732 2.866 3.732 8.0622 2 2.866 2 8.9282 8.9282 9.7942 10.6603 10.6603 4.5981 5.8626 5.0656 4.8101 5.2087 5.9316 6.7287 7.1962 2.866 4.269 3.1951 4.269 1.4631 2.866 1.4631 8.3913 9.7942 11.1972 11.1972 0.5 -0.5 1 2 0.5 0.5 1 -0.5 0.5 -1 1 -0.5 -2 0.5 -1 -2.5 -2 1 2 2.5 1 2 1.12 1.475 1.475 -1.0826 -0.3923 0.0251 0.0251 1.62 0.12 -2.31 2.31 2.31 -0.69 -3.12 -2.31 2.31 3.12 0.69 2.31 8 8 3 8 8 8 8 8 8 8 8 8 8 5 5 6 10 10 12 13 15 16 18 19 20 21 18 21 7 12 13 15 16 17 17 19 20 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 367 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C400000000000000001C000001E00100000000D08C19E043C8092C81000A8033577540082802037022008D8A1B864D80860F2C095B1942108609600C8C9871C88C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-amino-3-benzyl-4-oxo-butyl)pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-amino-4-oxo-3-(phenylmethyl)butyl]-2-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(4-amino-3-benzyl-4-oxobutyl)pyridine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-amino-3-benzyl-4-oxobutyl)pyridine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-azanyl-4-oxidanylidene-3-(phenylmethyl)butyl]pyridine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-amino-3-benzyl-4-keto-butyl)picolinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H19N3O2/c18-16(21)14(12-13-6-2-1-3-7-13)9-11-20-17(22)15-8-4-5-10-19-15/h1-8,10,14H,9,11-12H2,(H2,18,21)(H,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YCHZMJGYQVFQJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(CCNC(=O)C2=CC=CC=N2)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(CCNC(=O)C2=CC=CC=N2)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 85.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.147726857 22 1 0 1 0 0 0 0 1 -1