40572479 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 25 25 25 8 5 6 27 28 8 12 33 9 23 7 8 26 9 29 30 10 11 15 13 31 14 32 17 18 16 34 16 35 19 36 37 21 38 22 39 24 40 21 22 25 41 42 24 43 44 45 46 47 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 5 2 7 8 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 47 5.4641 3.732 3.732 2 4.5981 2.866 5.4641 4.5981 2.866 6.3301 5.4641 3.732 7.1962 6.3301 3.732 7.1962 2.866 4.5981 3.732 3.732 2.866 4.5981 2 2.866 3.732 4.5981 4.042 3.422 2.2554 2.654 6.3301 4.9272 3.1951 7.7331 6.3301 4.269 7.7331 2.3291 5.135 4.269 2.3291 5.135 1.4631 2.866 3.112 3.732 4.352 -0.75 1.25 -0.75 3.25 0.75 1.75 1.25 -0.25 2.75 0.75 2.25 -1.75 1.25 2.75 3.25 2.25 -2.25 -2.25 4.25 -3.75 -3.25 -3.25 4.25 4.75 -4.75 1.37 1.7869 0.7131 1.8577 1.1674 0.13 2.56 -0.44 0.94 3.37 2.94 2.56 -1.94 -1.94 4.56 -3.56 -3.56 4.56 5.37 -4.75 -5.37 -4.75 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 7 9 10 11 12 12 13 14 15 17 18 19 20 20 23 9 23 2 10 11 15 13 14 17 18 16 16 19 21 22 24 21 22 24 1 Compound Canonicalized 5 2011.04.04 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 2 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 [(1S)-2-(4-methylanilino)-2-oxo-1-phenyl-ethyl]-(2-pyridylmethyl)ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(2-pyridinylmethyl)ammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1<I>S</I>)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(pyridin-2-ylmethyl)azanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(pyridin-2-ylmethyl)azanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-2-[(4-methylphenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]-(pyridin-2-ylmethyl)azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-2-keto-1-phenyl-2-(p-toluidino)ethyl]-(2-pyridylmethyl)ammonium 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)/p+1/t20-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WBVIBVAHXRJCQU-FQEVSTJZSA-O 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 2021.05.07 332.176287334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22N3O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)[NH2+]CC3=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)[NH2+]CC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.176287334 25 1 1 0 0 0 0 0 1 -1