69741960 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 9 9 8 7 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 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 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 8 9 9 9 10 10 10 12 12 12 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 27 27 28 28 29 30 30 30 31 31 31 32 33 33 34 26 32 13 8 10 13 11 16 42 11 17 19 24 25 9 11 35 14 36 37 12 38 39 15 40 41 20 18 43 21 44 45 17 22 23 19 46 47 48 26 27 49 50 51 28 52 29 53 30 54 55 31 56 57 32 33 58 29 59 60 61 62 63 64 65 66 34 34 67 68 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 8 4 9 11 35 3 1 14 9 43 18 19 46 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 9.7619 10.7619 8.2619 6.7619 4.6783 4.6783 9.7619 6.2619 6.7619 6.2619 5.2619 6.7619 7.7619 7.7619 6.2619 3.732 3.732 8.2619 9.2619 8.2619 5.2619 2.866 2.866 10.7619 9.2619 9.2619 7.7619 2 2 11.2619 9.7619 9.7619 8.2619 9.2619 5.9519 6.8695 6.1793 5.7869 5.7869 7.2368 7.2368 4.8709 8.0719 6.1542 6.8445 7.9519 9.1542 9.8445 5.2619 4.6419 5.2619 2.866 2.866 10.6542 11.3445 8.7869 8.7869 7.1419 1.4631 1.4631 11.7988 11.5719 10.7249 10.2988 10.0719 9.2249 7.9519 9.5719 -1.299 -3.0311 -0.433 -1.299 0.3717 -1.2377 2.1651 -0.433 0.433 -2.1651 -0.433 -3.0311 -1.299 0.433 -3.8971 0.067 -0.933 1.299 1.299 -2.1651 -3.8971 0.567 -1.433 2.1651 3.0311 -2.1651 -3.0311 0.067 -0.933 3.0311 3.8971 -3.0311 -3.8971 -3.8971 -0.9699 1.0436 0.6451 -1.7665 -2.5636 -3.4296 -2.6326 0.961 -0.1039 -4.5077 -4.1092 1.836 0.6885 1.087 -3.2771 -3.8971 -4.5171 1.187 -2.053 1.5545 1.953 3.4296 2.6326 -3.0311 0.377 -1.243 2.7211 3.568 3.3411 3.5871 4.434 4.2071 -4.434 -4.434 8 8 8 8 3 1 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 14 16 16 17 20 20 22 23 26 27 28 32 33 11 16 11 17 9 18 17 22 23 26 27 28 29 32 33 29 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BA18000000000000000000000000000016000000030600000000000005801F400001F00100000000C28C19F0C33D0B7C99000A8032772740082802DA512A00999213874D88868B2C09D91942108689602C8C9A71888008E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-5-(diethylamino)pent-3-enyl]-N-butyl-2,3-difluoro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-5-(diethylamino)pent-3-enyl]-N-butyl-2,3-difluorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)-5-(diethylamino)pent-3-enyl]-<I>N</I>-butyl-2,3-difluorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-5-(diethylamino)pent-3-enyl]-N-butyl-2,3-difluorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-5-(diethylamino)pent-3-enyl]-N-butyl-2,3-bis(fluoranyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-5-(diethylamino)pent-3-enyl]-N-butyl-2,3-difluoro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H34F2N4O/c1-4-7-19-33(27(34)20-13-12-14-21(28)25(20)29)24(17-10-11-18-32(5-2)6-3)26-30-22-15-8-9-16-23(22)31-26/h8-16,24H,4-7,17-19H2,1-3H3,(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CRHSLTMSMRTRFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.27006804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H34F2N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(C(CC=CCN(CC)CC)C1=NC2=CC=CC=C2N1)C(=O)C3=C(C(=CC=C3)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(C(CC=CCN(CC)CC)C1=NC2=CC=CC=C2N1)C(=O)C3=C(C(=CC=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.27006804 34 1 0 1 1 0 1 0 1 -1