69675090 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 8 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 25 26 26 26 28 28 29 29 30 30 31 32 33 33 33 34 34 34 35 35 35 36 36 36 27 7 8 37 8 9 13 27 47 21 33 34 28 35 36 9 12 10 17 15 16 14 18 19 13 38 20 22 23 18 39 19 40 20 41 42 43 44 24 25 24 45 25 46 48 49 27 29 30 31 32 31 50 32 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 6.3301 10.7404 10.7404 7.1962 18.3241 2.866 9.7942 11.3241 9.7942 12.3241 14.3241 8.9282 8.0622 15.3241 12.8241 12.8241 8.9282 13.8241 13.8241 8.0622 17.3241 15.8241 15.8241 16.8241 16.8241 5.4641 6.3301 3.732 5.4641 4.5981 4.5981 3.732 18.8241 18.8241 2 2.866 10.9331 8.9282 12.5141 12.5141 8.9282 14.1341 14.1341 7.5252 15.5141 15.5141 7.1962 17.1341 17.1341 6.001 4.5981 4.5981 3.1951 18.2871 19.1341 19.361 19.361 19.1341 18.2871 1.69 1.4631 2.31 3.486 2.866 2.246 -1.75 -0.4453 -2.0547 -0.25 -1.25 1.25 -0.75 -1.25 -1.75 -1.25 -1.25 -0.25 -0.75 -1.25 -0.384 -2.116 -2.25 -0.384 -2.116 -1.75 -1.25 -2.116 -0.384 -2.116 -0.384 -0.25 -0.75 0.75 0.75 -0.75 1.25 -0.25 -2.116 -0.384 0.75 2.25 0.1441 0.37 0.153 -2.653 -2.87 0.153 -2.653 -2.06 -2.653 0.153 0.37 -2.653 0.153 1.06 -1.37 1.87 -0.56 -2.426 -2.653 -1.806 -0.694 0.153 -0.074 1.2869 0.44 0.2131 2.25 2.87 2.25 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 2 2 3 3 7 7 9 10 10 11 11 12 13 14 14 15 16 17 21 21 22 23 26 26 28 28 29 30 7 8 8 9 9 12 17 15 16 18 19 13 20 22 23 18 19 20 24 25 24 25 29 30 31 32 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 704 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001600000003060C180000000005801F400001E00100000000C08819F0433D0B7C99000A8032772740082802DA512A00999213874D88868B2C0DDD1942508689402C8C9A71889C09EC8008000040000209001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[2-[4-[4-(dimethylamino)phenyl]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[2-[4-[4-(dimethylamino)phenyl]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-<I>N</I>-[2-[4-[4-(dimethylamino)phenyl]phenyl]-3<I>H</I>-benzimidazol-5-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[2-[4-[4-(dimethylamino)phenyl]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[2-[4-[4-(dimethylamino)phenyl]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[2-[4-[4-(dimethylamino)phenyl]phenyl]-3H-benzimidazol-5-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H29N5O/c1-34(2)25-14-9-21(10-15-25)20-5-7-22(8-6-20)29-32-27-18-13-24(19-28(27)33-29)31-30(36)23-11-16-26(17-12-23)35(3)4/h5-19H,1-4H3,(H,31,36)(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GWVBUAZMXDDFAT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.23721057 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H29N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=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)C2=CC=C(C=C2)C3=NC4=C(N3)C=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 2021.10.14 64.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.23721057 36 0 0 0 0 0 0 0 1 -1