53316538 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 67 68 69 70 8 8 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 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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 28 29 30 30 32 32 32 33 33 33 29 32 31 33 12 14 42 11 16 22 25 59 7 11 12 8 34 35 9 36 37 10 38 39 11 40 41 13 16 20 15 43 44 17 45 46 21 18 47 48 19 49 50 22 51 52 23 53 24 54 55 56 24 57 58 26 60 61 27 28 29 62 30 63 31 31 64 65 66 67 68 69 70 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 66 67 68 69 70 11.5942 11.5942 4.666 4.666 8.1301 5.5321 6.426 7.3321 7.3321 6.426 5.5321 4.666 3.8 5.5321 5.5321 3.8 6.3981 6.3981 7.2641 2.9061 2.9061 7.2641 2 2 8.1301 8.9962 9.8622 8.9962 10.7282 9.8622 10.7282 12.4603 11.5942 6.8196 6.0214 7.9429 7.5411 7.5411 7.9429 6.0214 6.8196 4.1291 5.7441 6.1426 5.32 4.9215 6.6101 7.0087 6.186 5.7875 7.4762 7.8747 2.9132 2.9132 7.0521 6.6535 1.4643 1.4643 8.6671 7.9181 7.5196 9.8622 8.4592 9.8622 12.7703 12.9972 12.1503 12.2142 11.5942 10.9742 3.0173 5.0173 -2.9827 -5.9827 2.0173 -4.4827 -3.948 -4.4618 -5.5035 -6.0173 -5.4827 -3.9827 -4.4827 -2.4827 -1.4827 -5.4827 -0.9827 0.0173 0.5173 -3.948 -6.0173 1.5173 -4.4618 -5.5035 3.0173 3.5173 3.0173 4.5173 3.5173 5.0173 4.5173 3.5173 6.0173 -3.469 -3.4782 -4.568 -3.8782 -6.0872 -5.3974 -6.4871 -6.4963 -2.6727 -3.0653 -2.375 -0.9001 -1.5903 -1.5653 -0.875 0.5999 -0.0903 -0.0653 0.625 -3.328 -6.6373 2.0999 1.4097 -4.1498 -5.8156 1.7073 3.5999 2.9097 2.3973 4.8273 5.6373 2.9804 3.8273 4.0543 6.0173 6.6373 6.0173 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 12 13 13 16 20 21 23 26 26 27 28 29 30 11 16 11 12 13 16 20 21 23 24 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 547 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B30000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C0CC19E0632C6F2C81400A003246244008288202122200898A03EEC980D26E2C4F1DB84342A64D011CAE807B0D0D20E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(3,4-dimethoxyphenyl)methyl]-<I>N</I>&apos;-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,3,4-tetrahydroacridin-9-yl-[6-(veratrylamino)hexyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H37N3O2/c1-32-26-16-15-21(19-27(26)33-2)20-29-17-9-3-4-10-18-30-28-22-11-5-7-13-24(22)31-25-14-8-6-12-23(25)28/h5,7,11,13,15-16,19,29H,3-4,6,8-10,12,14,17-18,20H2,1-2H3,(H,30,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VLMYISPXOPHGBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.28857743 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H37N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)CNCCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)CNCCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.28857743 33 0 0 0 0 0 0 0 1 -1