50898276 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 8 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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 7 7 8 27 10 18 19 5 6 7 24 9 25 26 11 12 10 13 28 29 30 14 15 31 16 32 20 33 21 34 17 35 17 36 39 22 37 23 38 21 40 41 23 42 43 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 4 5 6 7 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 7.0468 5.3147 3.5827 6.1808 5.3147 7.0468 6.1808 5.3147 5.3147 4.4487 7.9128 7.0468 6.1808 4.4487 8.7788 7.9128 8.7788 2.6691 3.4782 6.1808 5.3147 2 2.5 6.1808 4.7042 5.1027 4.7778 5.9347 5.3147 4.6947 7.9128 6.5098 6.7177 3.9118 9.3158 7.9128 2.5402 3.9389 9.3158 6.7177 5.3147 1.3834 2.2478 -0.25 -0.25 -1.25 1.25 1.75 1.75 0.25 -1.25 2.75 -1.75 1.25 2.75 -1.75 -2.75 1.75 3.25 2.75 -1.6567 -0.2555 -2.75 -3.25 -0.9136 -0.0476 1.87 1.8577 1.1674 0.06 2.75 3.37 2.75 0.63 3.06 -1.44 -3.06 1.44 3.87 -2.2632 0.1594 3.06 -3.06 -3.87 -0.9784 0.5188 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 6 6 8 8 10 11 12 13 14 15 16 18 19 20 22 18 19 5 11 12 10 13 14 15 16 20 21 17 17 22 23 21 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 372 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200000000000000000000000000000016000000030600000000000000001D000001E00100000000D08C19A043EC093CC1000A8023577540082802031022008D8213874980860F2C09591942008609400C8C8071888C08E80000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-(2-pyrrol-1-ylphenyl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-[2-(1-pyrrolyl)phenyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-<I>N</I>-(2-pyrrol-1-ylphenyl)butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-(2-pyrrol-1-ylphenyl)butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-(2-pyrrol-1-ylphenyl)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-(2-pyrrol-1-ylphenyl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O/c1-2-17(16-10-4-3-5-11-16)20(23)21-18-12-6-7-13-19(18)22-14-8-9-15-22/h3-15,17H,2H2,1H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMKSNPNHFDHINA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.157563266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3C=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3C=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.157563266 23 1 0 1 0 0 0 0 1 -1