24981084 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 11 13 13 14 15 16 16 16 17 17 17 18 18 19 20 21 21 21 10 12 7 10 25 12 14 29 14 20 9 10 11 12 22 23 9 13 17 24 15 26 15 27 18 28 19 20 21 30 31 32 19 33 34 35 36 37 38 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 2.866 6.3301 4.5981 5.4641 7.1962 3.732 4.5981 2.866 2.866 3.732 4.5981 5.4641 3.732 6.3301 4.5981 8.0622 2 6.3301 7.1962 8.0622 8.9282 4.386 3.9875 2.3291 5.135 5.135 3.732 5.135 4.9272 1.69 1.4631 2.31 5.7932 7.1962 8.5991 9.2382 9.4651 8.6182 -0.5 0.5 -0.5 2 2 -2 0.5 -3.5 -2.5 -1 -2.5 1 -4 2.5 -3.5 3.5 -4 3.5 4 2.5 4 1.0826 0.3923 -2.19 -0.81 -2.19 -4.62 -3.81 2.31 -3.4631 -4.31 -4.5369 3.81 4.62 2.19 3.4631 4.31 4.5369 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 11 13 14 16 16 18 14 20 9 11 9 13 15 15 18 19 20 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 373 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C400000000000000001C000001E00100000000C00C19A043FB092C81000A8023377740082802935022009D8A1B864D88860F2C09DB1942108689702C8C9A71888408E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-N-[2-[(5-methyl-2-pyridyl)amino]-2-oxo-ethyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-<I>N</I>-[2-[(5-methylpyridin-2-yl)amino]-2-oxoethyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-N-[2-[(5-methylpyridin-2-yl)amino]-2-oxoethyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-N-[2-[(5-methylpyridin-2-yl)amino]-2-oxidanylidene-ethyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-keto-2-[(5-methyl-2-pyridyl)amino]ethyl]-3-methyl-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H17N3O2/c1-11-4-3-5-13(8-11)16(21)18-10-15(20)19-14-7-6-12(2)9-17-14/h3-9H,10H2,1-2H3,(H,18,21)(H,17,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MFBOCGZMEUWYSL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)C(=O)NCC(=O)NC2=NC=C(C=C2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)C(=O)NCC(=O)NC2=NC=C(C=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.132076794 21 0 0 0 0 0 0 0 1 -1