55633519 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 48 49 50 51 52 53 54 8 8 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 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 28 29 30 30 31 10 11 15 26 8 15 16 23 26 50 29 31 8 9 10 32 33 11 13 12 14 17 34 35 18 36 19 37 20 38 39 40 41 42 43 19 44 45 21 22 23 46 24 47 25 25 48 49 27 28 29 30 51 52 31 53 54 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 4.6783 5.6103 10.86 5.9674 9.5708 12.8635 4.6783 4.9889 3.732 5.2619 3.732 6.2619 2.866 2.866 6.2781 6.6353 6.7619 2 2 7.2566 7.9244 7.5673 8.903 8.5458 9.2136 10.5493 11.2171 10.9065 12.1957 11.5743 12.5528 4.9684 4.3751 6.8445 6.1542 2.866 2.866 6.1738 7.0494 7.0968 6.2249 7.0719 7.2988 1.4631 1.4631 7.7318 7.1532 8.7384 9.8203 9.3782 10.2998 12.3883 11.3817 12.9669 -2.4422 2.0188 1.3551 0.324 0.1984 -0.8778 -0.8327 0.1178 -1.1375 -1.6375 -2.1375 -1.6375 -0.6375 -2.6375 1.2745 -0.4203 -2.5035 -1.1375 -2.1375 1.4807 0.7364 2.4313 0.9427 2.6375 1.8932 0.4046 -0.3397 -1.2902 -0.1335 -2.0346 -1.8283 0.7374 0.2051 -1.4254 -1.0269 -0.0175 -3.2575 -0.8344 -0.8818 -0.0062 -2.8135 -3.0404 -2.1935 -0.8275 -2.4475 0.1471 2.8927 3.2268 2.021 -0.391 -1.4181 0.4558 -2.6239 -2.2898 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 9 9 11 13 14 18 20 20 21 22 23 24 27 27 28 30 10 11 29 31 9 10 11 13 14 18 19 19 21 22 23 24 25 25 28 29 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001200000003C608000000000004801FC00001E00100000000C0CC19A043EC6D3C81440A802B577540082882035222008D8213E6CD80C26FAC4F59B8639A8E6D611C8E9C7BCC9E08E80000040000800000000008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[(2-ethylbenzofuran-3-yl)methyl-methyl-carbamoyl]phenyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[(2-ethyl-3-benzofuranyl)methyl-methylamino]-oxomethyl]phenyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methylcarbamoyl]phenyl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methylcarbamoyl]phenyl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methyl-carbamoyl]phenyl]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[(2-ethylbenzofuran-3-yl)methyl-methyl-carbamoyl]phenyl]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H23N3O3/c1-3-22-21(20-11-4-5-12-23(20)31-22)16-28(2)25(30)17-8-6-10-19(14-17)27-24(29)18-9-7-13-26-15-18/h4-15H,3,16H2,1-2H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ANPIHAWAXJNYET-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.17394160 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H23N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C2=CC=CC=C2O1)CN(C)C(=O)C3=CC(=CC=C3)NC(=O)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C2=CC=CC=C2O1)CN(C)C(=O)C3=CC(=CC=C3)NC(=O)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.17394160 31 0 0 0 0 0 0 0 1 -1