69706233 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 23 24 24 24 14 7 8 32 9 18 14 15 36 6 7 25 26 9 10 27 28 10 29 30 11 31 12 13 14 33 34 16 35 17 19 18 37 21 23 38 20 39 22 24 22 40 41 42 43 44 45 46 47 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 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 5.4641 2.866 6.3301 3.732 3.732 4.5981 2.866 3.732 5.4641 4.5981 5.4641 4.5981 6.3301 4.5981 3.732 7.1962 2.866 7.1962 4.5981 4.5981 2.866 3.732 2 5.4641 3.3335 4.1306 2.2554 2.654 4.1306 3.3335 5.135 2.3291 4.386 3.9875 6.3301 3.1951 7.7331 7.7331 5.135 2.3291 3.732 2.31 1.4631 1.69 5.1541 6.001 5.7741 -1 3.5 2.5 -1 2 2.5 2.5 4 2 3.5 1 0.5 0.5 -0.5 -2 1 -2.5 2 -2.5 -3.5 -3.5 -4 -2 -4 1.525 1.525 2.6077 1.9174 4.475 4.475 3.81 3.81 1.0826 0.3923 -0.12 -0.69 0.69 2.31 -2.19 -3.81 -4.62 -1.4631 -1.69 -2.5369 -4.5369 -4.31 -3.4631 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 11 13 15 15 16 17 19 20 21 9 18 11 13 16 17 19 18 21 20 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 462 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 00000371E07B20000000000000000000000000000000000000003C408000000000000001C000001E00100000000C08C19E043EC092C81000A8033577540082802031022008D8A13864980820F2C09591842008609400C8C8071C88808E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H23N3O/c1-14-5-6-15(2)18(12-14)23-19(24)13-17-4-3-9-22-20(17)16-7-10-21-11-8-16/h3-7,9,12,21H,8,10-11,13H2,1-2H3,(H,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XBBGDYWCEYKYGK-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 2021.05.07 321.184112366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H23N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)C)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)C)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3 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 2021.05.07 321.184112366 24 0 0 0 0 0 0 0 1 -1