71096593 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 8 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 7 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 8 5 8 24 12 15 5 6 20 21 22 23 9 11 8 10 25 26 12 27 13 14 15 28 16 17 29 18 30 31 32 33 34 19 35 19 36 37 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 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 6.3301 4.5981 3.732 3.732 4.5981 3.732 5.4641 5.4641 2.866 6.3301 4.5981 2.866 6.3301 7.1962 4.5981 2 7.1962 8.0622 8.0622 3.52 3.1215 4.8101 5.2087 4.0611 5.252 4.8535 2.3291 5.135 5.7932 7.1962 5.135 1.69 1.4631 2.31 7.1962 8.5991 8.5991 0.5 0.5 -4 -1 -0.5 -2 2 1 -2.5 2.5 -2.5 -3.5 3.5 2 -3.5 -4 4 2.5 3.5 -0.4174 -1.1077 -1.0826 -0.3923 0.81 2.5826 1.8923 -2.19 -2.19 3.81 1.38 -3.81 -3.4631 -4.31 -4.5369 4.62 2.19 3.81 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 9 10 10 11 13 14 17 18 12 15 9 11 12 13 14 15 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 274 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043E8092C81000A8033577540082802031022008D8A1386498082072C09591842008609600C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methyl-4-pyridyl)ethyl]-2-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methyl-4-pyridinyl)ethyl]-2-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(2-methylpyridin-4-yl)ethyl]-2-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methylpyridin-4-yl)ethyl]-2-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methylpyridin-4-yl)ethyl]-2-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methyl-4-pyridyl)ethyl]-2-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H18N2O/c1-13-11-15(7-9-17-13)8-10-18-16(19)12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CSGSGNIFQYRNGE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.141913202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H18N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC(=C1)CCNC(=O)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC(=C1)CCNC(=O)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.141913202 19 0 0 0 0 0 0 0 1 -1