69924197 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 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 29 30 30 30 31 31 31 21 30 6 12 42 7 13 43 13 17 16 26 27 8 9 32 10 11 33 10 34 35 11 36 37 38 39 40 41 14 44 45 15 19 20 16 46 18 18 23 24 21 47 22 48 25 25 49 28 50 29 51 52 53 54 55 56 57 58 29 59 60 31 61 62 63 64 65 1 1 1 1 1 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 1 2 1 2 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 14.1923 9.8622 6.3981 4.666 4.666 8.9962 7.2641 8.1301 8.9962 7.2641 8.1301 10.7282 5.5321 11.5942 5.5321 4.666 3.8 3.8 12.4603 11.5942 13.3263 12.4603 2.9061 2.9061 13.3263 5.5321 3.8 2 2 15.0583 15.9244 9.5331 6.7272 8.5287 7.7316 9.2082 9.6067 7.0521 6.6535 7.7316 8.5287 9.8622 6.3981 10.3297 11.1267 6.069 12.4603 11.0573 12.4603 2.9132 2.9132 13.8632 5.8421 6.069 5.2221 4.11 3.2631 3.49 1.4643 1.4643 15.4569 14.6598 15.6144 16.4613 16.2344 0.06 0.56 -1.44 -1.44 1.56 0.06 -0.94 0.56 -0.94 0.06 -1.44 0.06 -0.94 0.56 0.06 0.56 -0.94 0.06 0.06 1.56 0.56 2.06 -1.4747 0.5947 1.56 2.06 2.06 -0.9608 0.0808 0.56 0.06 -0.25 -0.63 1.035 1.035 -1.5226 -0.8323 0.6426 -0.0477 -1.915 -1.915 1.18 -2.06 -0.4149 -0.4149 0.37 -0.56 1.87 2.68 -2.0946 1.2146 1.87 1.5231 2.37 2.5969 2.5969 2.37 1.5231 -1.2729 0.3929 1.035 1.035 -0.4769 -0.25 0.5969 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 13 14 14 15 16 17 17 18 19 20 21 22 23 24 28 13 17 15 19 20 16 18 18 23 24 21 22 25 25 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BA0000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C2CE19E0633F6F3C81400A003266264008288292122200998A03E6C988C26E2C4F9DB863C28ECD013C8E827B0C0900E00000100000200000001020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-N4,N4-dimethyl-quinoline-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-N4,N4-dimethylquinoline-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-<I>N</I>-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-4-<I>N</I>,4-<I>N</I>-dimethylquinoline-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-N-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-N4,N4-dimethyl-quinoline-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[[4-[(3-ethoxybenzyl)amino]cyclohexyl]amino]-4-quinolyl]-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H34N4O/c1-4-31-22-9-7-8-19(16-22)18-27-20-12-14-21(15-13-20)28-26-17-25(30(2)3)23-10-5-6-11-24(23)29-26/h5-11,16-17,20-21,27H,4,12-15,18H2,1-3H3,(H,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DDVDYGVVFZAVOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.27326172 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H34N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC(=C1)CNC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC(=C1)CNC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.27326172 31 0 0 0 0 0 0 0 1 -1