17398176 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 9 22 9 13 34 19 22 42 6 8 9 24 7 25 26 10 27 28 11 12 29 30 31 14 32 15 33 17 18 16 35 16 36 37 19 38 20 39 21 21 40 41 23 43 44 45 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 5 6 8 9 24 3 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 6.3301 3.732 4.5981 2.866 5.4641 4.5981 4.5981 6.3301 5.4641 3.732 6.3301 7.1962 4.5981 7.1962 8.0622 8.0622 3.732 5.4641 3.732 5.4641 4.5981 2.866 2 5.4641 3.9875 4.386 5.2087 4.8101 4.042 3.1951 3.422 5.7932 7.1962 4.0611 7.1962 8.5991 8.5991 3.1951 6.001 6.001 4.5981 2.3291 1.69 1.4631 2.31 0.5 -4 0.5 -2.5 2 2.5 3.5 2.5 1 4 3.5 2 -0.5 4 2.5 3.5 -1 -1 -2 -2 -2.5 -3.5 -4 2.62 2.6077 1.9174 3.3923 4.0826 4.5369 4.31 3.4631 3.81 1.38 0.81 4.62 2.19 3.81 -0.69 -0.69 -2.31 -3.12 -2.19 -3.4631 -4.31 -4.5369 3 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 11 12 13 13 14 15 17 18 19 20 6 11 12 14 15 17 18 16 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000000000000306000000000000000014000001E00100000000D0881980032C082C00000880225525000820000210200088801006488082032C0D5D1842008609400C8C8071888C08E80000000040000000000000008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetamidophenyl)-2-phenyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetamidophenyl)-2-phenylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-acetamidophenyl)-2-phenylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetamidophenyl)-2-phenylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetamidophenyl)-2-phenyl-pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetamidophenyl)-2-phenyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N2O2/c1-3-8-18(15-9-5-4-6-10-15)19(23)21-17-12-7-11-16(13-17)20-14(2)22/h4-7,9-13,18H,3,8H2,1-2H3,(H,20,22)(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SVZXIPIZRLWWBR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.168127949 23 1 0 1 0 0 0 0 1 -1