67686936 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 69 8 8 7 7 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 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 25 25 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 35 36 36 36 37 37 37 38 38 38 39 39 39 23 24 9 11 40 10 11 14 23 46 24 25 49 26 36 37 27 38 39 10 13 15 12 17 19 14 41 16 16 42 43 18 44 20 24 21 45 21 47 48 23 28 29 32 33 30 31 34 35 30 50 31 51 52 53 34 54 35 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 6.3301 13.8241 10.7404 10.7404 7.1962 15.3241 2.866 17.3241 9.7942 9.7942 11.3241 12.3241 8.9282 8.0622 8.9282 8.0622 12.8241 13.8241 12.8241 14.3241 13.8241 5.4641 6.3301 14.3241 15.8241 3.732 16.8241 5.4641 4.5981 4.5981 3.732 15.3241 16.8241 15.8241 17.3241 2 2.866 18.3241 16.8241 10.9331 8.9282 8.9282 7.5252 12.5141 12.5141 7.1962 14.9441 14.1341 15.6341 6.001 4.5981 4.5981 3.1951 14.7041 17.1341 15.5141 17.9441 1.69 1.4631 2.31 3.486 2.866 2.246 18.3241 18.9441 18.3241 16.2871 16.5141 17.361 0.7811 -1.317 2.0858 0.4764 2.2811 -0.451 3.7811 -3.9151 1.7811 0.7811 1.2811 1.2811 2.2811 1.7811 0.2811 0.7811 0.4151 0.4151 2.1471 1.2811 2.1471 2.2811 1.7811 -0.451 -1.317 3.2811 -3.049 3.2811 1.7811 3.7811 2.2811 -2.183 -1.317 -3.049 -2.183 3.2811 4.7811 -3.9151 -4.7811 2.6751 2.9011 -0.3389 0.4711 -0.1219 2.684 2.9011 1.2811 2.684 0.086 3.5911 1.1611 4.4011 1.9711 -2.183 -0.7801 -3.586 -2.183 3.818 2.9711 2.7442 4.7811 5.4011 4.7811 -4.5351 -3.9151 -3.2951 -4.4711 -5.318 -5.0911 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 9 9 10 12 12 13 14 15 17 18 19 20 22 22 25 25 26 26 27 27 28 29 32 33 9 11 10 11 10 13 15 17 19 14 16 16 18 20 21 21 28 29 32 33 30 31 34 35 30 31 34 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 820 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003060C180000000005801F400001E00100000000C08819F0433D0B7C99000A8032772740082802DA512A00999213874D88868B2C0DDD1942508689402C8C9A71889409E08008200040000201001040008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-yl]-N-[4-(dimethylamino)phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(dimethylamino)phenyl]-3-[6-[[[4-(dimethylamino)phenyl]-oxomethyl]amino]-1H-benzimidazol-2-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[4-(dimethylamino)benzoyl]amino]-1<I>H</I>-benzimidazol-2-yl]-<I>N</I>-[4-(dimethylamino)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-yl]-N-[4-(dimethylamino)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(dimethylamino)phenyl]-3-[6-[[4-(dimethylamino)phenyl]carbonylamino]-1H-benzimidazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-yl]-N-[4-(dimethylamino)phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H30N6O2/c1-36(2)25-13-8-20(9-14-25)30(38)33-24-12-17-27-28(19-24)35-29(34-27)21-6-5-7-22(18-21)31(39)32-23-10-15-26(16-11-23)37(3)4/h5-19H,1-4H3,(H,32,39)(H,33,38)(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTTQLSNUPBKNKH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.24302422 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H30N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC(=CC=C4)C(=O)NC5=CC=C(C=C5)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC(=CC=C4)C(=O)NC5=CC=C(C=C5)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.24302422 39 0 0 0 0 0 0 0 1 -1