69928345 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 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 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 18 18 19 19 21 21 22 23 23 24 25 25 26 26 27 27 28 6 12 40 7 18 43 14 22 20 23 53 20 24 8 9 29 10 11 30 10 31 32 11 33 34 35 36 37 38 13 14 39 15 41 42 17 16 44 45 17 46 47 19 20 48 49 21 50 22 51 52 24 25 26 27 54 28 55 28 56 57 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 1 1 1 1 1 1 1 2 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 12 1 13 14 39 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 9.405 5.9409 11.165 4.9718 4.1671 8.539 6.8069 8.539 7.673 7.673 6.8069 9.405 8.539 10.271 8.539 9.405 10.271 5.9409 11.165 5.0749 12.071 12.071 4 3.5 3.5 2.5 2.5 2 8.539 6.8069 8.751 9.1496 8.0715 7.2744 7.2744 8.0715 6.5949 6.1963 9.9419 9.9419 7.9284 8.3269 5.404 8.3269 7.9284 9.8035 9.0065 6.153 6.5515 11.1578 12.6068 12.6068 5.4333 3.81 2.19 2.19 1.38 1.2646 -0.7354 2.23 -3.2241 -1.8302 0.7646 -0.2354 -0.2354 1.2646 -0.7354 0.7646 2.2646 2.7646 2.7646 3.7646 4.2646 3.7646 -1.7354 4.2993 -2.2354 3.7855 2.7438 -3.4333 -2.5673 -4.2993 -2.5673 -4.2993 -3.4333 1.3846 -0.8554 -0.818 -0.1277 1.7396 1.7396 -1.2103 -1.2103 1.3473 0.657 1.9546 0.9546 2.8723 2.182 -0.4254 4.3473 3.657 4.7396 4.7396 -2.318 -1.6277 4.9193 4.0975 2.4318 -3.6381 -4.8362 -2.0303 -4.8362 -3.4333 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 12 14 17 19 21 23 23 24 25 26 27 14 22 20 23 20 24 1 17 19 21 22 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 2021.05.07 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B80000000000000000000000000000001600000003C60C1000000000058B1FC00001C00100000000C28C11F043DD0B6C99000A0033667640082802DB112A009D9A03874988868E2C09991942008689002C8C8271080800E00000000000000200001008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-4-<I>N</I>-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1H-benzimidazol-2-ylmethyl-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)cyclohexyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29N5/c1-2-8-20-19(7-1)27-22(28-20)15-25-17-10-12-18(13-11-17)26-21-9-3-5-16-6-4-14-24-23(16)21/h1-2,4,6-8,14,17-18,21,25-26H,3,5,9-13,15H2,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GQINHEJXMPRIGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.24229595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C2=C(C1)C=CC=N2)NC3CCC(CC3)NCC4=NC5=CC=CC=C5N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C2=C(C1)C=CC=N2)NC3CCC(CC3)NCC4=NC5=CC=CC=C5N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.24229595 28 1 0 1 0 0 0 0 1 -1