69706549 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 16 7 9 33 8 17 16 18 41 6 7 26 27 8 11 28 29 10 11 30 31 12 14 32 13 15 16 34 35 36 37 38 17 39 40 19 20 21 23 22 24 25 42 25 43 44 45 46 47 48 49 50 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 5.4641 6.3301 7.1962 3.732 7.1962 6.3301 7.1962 6.3301 5.4641 5.4641 5.4641 5.4641 4.5981 4.5981 6.3301 4.5981 7.1962 3.732 2.866 4.5981 2.866 4.5981 2 5.4641 3.732 7.8067 7.4082 7.4082 7.8067 4.8535 5.252 4.9272 6.3301 3.9875 4.386 4.2881 4.0611 4.9081 6.3301 7.7331 3.1951 2.3291 5.135 1.69 1.4631 2.31 5.1541 6.001 5.7741 3.732 2.06 -4.44 -0.94 2.06 -2.94 -2.44 -3.94 -1.44 -3.94 -0.94 -2.94 0.06 0.56 -1.44 0.56 1.56 0.06 3.06 3.56 3.56 4.56 4.56 3.06 3.06 5.06 -3.0477 -2.3574 -4.5226 -3.8323 -3.8323 -4.5226 -2.63 -5.06 0.6677 -0.0226 -0.9031 -1.75 -1.9769 1.18 0.37 1.75 4.87 4.87 3.5969 2.75 2.5231 2.5231 2.75 3.5969 5.68 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 10 12 15 18 18 19 20 21 22 8 17 10 12 15 17 19 20 21 22 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 480 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 00000371E07B20000000000000000000000000000000000000003C408000000000000001C000001E00100000000C08C19E043EC092C81000A8033577540082802031022008D8A1386498082072C09591842008609400C8C8071889C09E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridinyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H25N3O/c1-14-5-4-6-15(2)20(14)24-19(25)13-18-9-12-23-21(16(18)3)17-7-10-22-11-8-17/h4-7,9,12,22H,8,10-11,13H2,1-3H3,(H,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GZZTVTQTGWLBMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.199762429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H25N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=CC=C1)C)NC(=O)CC2=C(C(=NC=C2)C3=CCNCC3)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=CC=C1)C)NC(=O)CC2=C(C(=NC=C2)C3=CCNCC3)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.199762429 25 0 0 0 0 0 0 0 1 -1