40572480 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 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 2 2 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 23 24 24 25 7 5 8 27 7 12 32 11 24 6 7 26 9 10 11 28 29 13 30 14 31 18 16 17 15 33 15 34 37 20 35 21 36 22 38 20 21 23 39 40 25 41 42 43 44 25 45 46 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 5 2 6 7 26 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 6.3301 4.5981 4.5981 2.866 5.4641 6.3301 5.4641 4.5981 7.1962 6.3301 3.732 4.5981 8.0622 7.1962 8.0622 3.732 5.4641 3.732 4.5981 3.732 5.4641 2.866 4.5981 2 2 5.4641 4.0611 5.2087 4.8101 7.1962 5.7932 4.0611 8.5991 7.1962 3.1951 6.001 8.5991 4.269 3.1951 6.001 2.866 3.9781 4.5981 5.2181 1.4631 1.4631 -0.5 1.5 -0.5 2.5 1 1.5 0 2.5 1 2.5 3 -1.5 1.5 3 2.5 -2 -2 4 -3.5 -3 -3 4.5 -4.5 3 4 1.62 1.19 2.3923 3.0826 0.38 2.81 -0.19 1.19 3.62 -1.69 -1.69 2.81 4.31 -3.31 -3.31 5.12 -4.5 -5.12 -4.5 2.69 4.31 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 9 10 11 12 12 13 14 16 17 18 19 19 22 24 11 24 2 9 10 13 14 18 16 17 15 15 20 21 22 20 21 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 400 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C608000000000000001D000001E00100000000C28C19E043EC092C81000A8033577540082802031022008D8A1B864980860F2C095B1942008609400C8C8071888808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-phenyl-N-(p-tolyl)-2-(2-pyridylmethylamino)acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-(4-methylphenyl)-2-phenyl-2-(2-pyridinylmethylamino)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-<I>N</I>-(4-methylphenyl)-2-phenyl-2-(pyridin-2-ylmethylamino)acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-(4-methylphenyl)-2-phenyl-2-(pyridin-2-ylmethylamino)acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-(4-methylphenyl)-2-phenyl-2-(pyridin-2-ylmethylamino)ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-phenyl-N-(p-tolyl)-2-(2-pyridylmethylamino)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H21N3O/c1-16-10-12-18(13-11-16)24-21(25)20(17-7-3-2-4-8-17)23-15-19-9-5-6-14-22-19/h2-14,20,23H,15H2,1H3,(H,24,25)/t20-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WBVIBVAHXRJCQU-FQEVSTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)NCC3=CC=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)NC(=O)[C@H](C2=CC=CC=C2)NCC3=CC=CC=N3 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 2021.05.07 331.168462302 25 1 1 0 0 0 0 0 1 -1