67554596 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 17 17 8 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 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 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 18 18 18 19 19 19 20 20 20 22 22 22 23 23 24 25 25 26 26 27 28 16 27 15 17 14 17 22 15 18 35 21 23 47 21 24 10 13 15 29 12 30 31 12 16 17 32 16 33 19 20 34 21 36 37 38 39 40 41 42 43 44 45 46 24 25 26 27 48 28 49 28 50 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 9 10 13 15 29 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 11.6279 2 9.1279 11.6279 10.1279 7.6279 5.5443 5.5443 9.1279 8.6279 10.1279 9.1279 10.1279 10.6279 8.6279 10.6279 10.6279 7.1279 10.1279 11.6279 6.1279 9.1279 4.5981 4.5981 3.732 3.732 2.866 2.866 8.5079 8.153 8.153 8.8179 10.4379 10.9379 7.3179 7.7105 7.0202 9.591 9.8179 10.6648 11.6279 12.2479 11.6279 9.1279 8.5079 9.1279 5.7369 3.732 3.732 2.3291 0.169 3.7671 2.7671 -1.563 -2.4291 1.901 3.5718 1.9623 1.035 0.169 -0.697 -0.697 1.035 -3.2951 1.901 0.169 -1.563 2.7671 -4.1611 -3.2951 2.7671 -2.4291 3.2671 2.2671 3.7671 1.7671 3.2671 2.2671 1.035 0.5675 -0.2295 -1.234 1.572 -2.7582 1.3641 2.9791 3.3777 -3.8511 -4.6981 -4.4711 -3.9151 -3.2951 -2.6751 -1.8091 -2.4291 -3.0491 4.1611 4.3871 1.1471 1.9571 8 8 8 8 3 8 8 8 8 8 8 7 7 8 8 9 23 23 24 25 26 27 21 23 21 24 15 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 679 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00006000000000000000000000000016000000030400000000000005801F000001E02100000000D2AC1972433D0B7C99000A8032772740082802DA117A00999A13876D88868B2C19B91942008689602C8C9A71000000800004000020000200000800004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-N4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N1-isopropyl-N1-methyl-cyclohexa-1,5-diene-1,4-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-N4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N1-methyl-N1-propan-2-ylcyclohexa-1,5-diene-1,4-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-4-<I>N</I>-[(6-chloro-1<I>H</I>-benzimidazol-2-yl)methyl]-1-<I>N</I>-methyl-1-<I>N</I>-propan-2-ylcyclohexa-1,5-diene-1,4-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-N-methyl-1-N-propan-2-ylcyclohexa-1,5-diene-1,4-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloranyl-N4-[(6-chloranyl-1H-benzimidazol-2-yl)methyl]-N1-methyl-N1-propan-2-yl-cyclohexa-1,5-diene-1,4-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-N'-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-isopropyl-N-methyl-cyclohexa-1,5-diene-1,4-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22Cl2N4O2/c1-11(2)26(3)20(28)14-6-4-12(8-15(14)22)19(27)23-10-18-24-16-7-5-13(21)9-17(16)25-18/h5-9,11-12H,4,10H2,1-3H3,(H,23,27)(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CRVQTZGDRYAQNV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.1119813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22Cl2N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(C)C(=O)C1=CCC(C=C1Cl)C(=O)NCC2=NC3=C(N2)C=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(C)C(=O)C1=CCC(C=C1Cl)C(=O)NCC2=NC3=C(N2)C=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.1119813 28 1 0 1 0 0 0 0 1 -1