67685953 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 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 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 21 22 22 22 23 23 24 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 35 36 36 36 37 37 37 38 38 38 24 25 9 11 39 10 11 14 24 47 19 25 48 23 36 37 33 38 63 10 13 15 12 17 18 14 40 16 16 41 42 20 43 21 44 20 21 45 46 25 27 28 29 30 26 31 32 29 49 30 50 51 52 34 53 35 54 34 35 55 56 57 58 59 60 61 62 64 65 66 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 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 6.3301 15.3241 10.7404 10.7404 7.1962 15.3241 19.8241 2.866 9.7942 9.7942 11.3241 12.3241 8.9282 8.0622 8.9282 8.0622 12.8241 12.8241 14.3241 13.8241 13.8241 16.8241 18.8241 6.3301 15.8241 5.4641 17.3241 17.3241 18.3241 18.3241 4.5981 5.4641 3.732 3.732 4.5981 20.3241 20.3241 2 10.9331 8.9282 8.9282 7.5252 12.5141 12.5141 14.1341 14.1341 7.1962 15.6341 17.0141 17.0141 18.6341 18.6341 4.5981 6.001 3.1951 4.5981 19.7871 20.6341 20.861 20.861 20.6341 19.7871 2.866 1.69 1.4631 2.31 -1.194 -2.426 0.1108 -1.4987 0.306 -0.694 -1.56 1.806 -0.194 -1.194 -0.694 -0.694 0.306 -0.194 -1.694 -1.194 0.1721 -1.56 -0.694 0.1721 -1.56 -1.56 -1.56 -0.194 -1.56 0.306 -0.694 -2.426 -0.694 -2.426 -0.194 1.306 1.306 0.306 1.806 -2.426 -0.694 1.306 0.7001 0.926 -2.314 -1.504 0.709 -2.0969 0.709 -2.0969 0.926 -0.157 -0.157 -2.963 -0.157 -2.963 -0.814 1.616 -0.004 2.426 -2.736 -2.963 -2.116 -1.004 -0.157 -0.384 2.426 1.843 0.996 0.7691 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 19 22 22 23 23 26 26 27 28 31 32 33 33 9 11 10 11 10 13 15 17 18 14 16 16 20 21 20 21 27 28 29 30 31 32 29 30 34 35 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 784 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003060C180000000005801F400001E00100000000C08819F0433D0B7C99000A8032772740082802DA512A00999A13874D88868B2C0DDD1942508689402C8C9A71889009E08008000040000201001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-(methylamino)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[[4-(dimethylamino)phenyl]-oxomethyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-(methylamino)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-3<I>H</I>-benzimidazol-5-yl]-4-(methylamino)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-(methylamino)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[4-(dimethylamino)phenyl]carbonylamino]phenyl]-3H-benzimidazol-5-yl]-4-(methylamino)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-(methylamino)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H28N6O2/c1-31-22-10-6-20(7-11-22)30(38)33-24-14-17-26-27(18-24)35-28(34-26)19-4-12-23(13-5-19)32-29(37)21-8-15-25(16-9-21)36(2)3/h4-18,31H,1-3H3,(H,32,37)(H,33,38)(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JAJPPACNVKZPJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.22737416 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H28N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.22737416 38 0 0 0 0 0 0 0 1 -1