56846686 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 8 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 16 23 17 25 19 26 7 8 31 11 22 7 9 27 28 29 30 10 15 12 14 11 13 18 17 32 16 33 20 34 22 35 21 19 21 36 20 37 38 39 24 40 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 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 3.732 11.5923 11.5923 7.2622 7.2622 8.1282 8.1282 7.2622 8.9942 6.3961 6.3961 9.8602 5.5022 8.9942 8.1282 4.5961 10.7263 5.5022 10.7263 9.8602 4.5961 8.1282 2.8641 2 12.4583 11.5923 7.9161 7.5176 8.3402 8.7388 6.7252 9.8602 5.5094 8.4573 8.6651 5.5094 9.8602 4.0604 8.6651 2.4637 3.2608 2.3121 1.4643 1.6879 12.7683 12.9953 12.1483 12.2123 11.5923 10.9723 -1.7085 0.7673 2.7673 -0.7327 -3.7327 0.7673 -0.2327 -1.7327 1.2673 -2.2327 -3.2327 0.7673 -1.698 2.2673 -2.2327 -2.2118 1.2673 -3.7673 2.2673 2.7673 -3.2535 -3.2327 -2.2052 -1.7018 1.2673 3.7673 1.3499 0.6597 -0.8153 -0.125 -0.4227 0.1473 -1.078 2.5773 -1.9227 -4.3873 3.3873 -3.5656 -3.5427 -2.6786 -2.6817 -1.1661 -1.3898 -2.2376 0.7304 1.5773 1.8043 3.7673 4.3873 3.7673 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 9 9 10 10 11 12 13 14 15 16 17 18 19 11 22 10 15 12 14 11 13 18 17 16 20 22 21 19 21 20 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 409 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 1 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CE19E063EC6F2C81400A0033467440082882031222008D8A03EEC980D26E2C4F1DB863C2AE4D011CAE807B0D0B20E20400100000240004080020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxy-quinolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxy-4-quinolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxyquinolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxyquinolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxy-quinolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6-ethoxy-4-quinolyl)-homoveratryl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24N2O3/c1-4-26-16-6-7-18-17(14-16)19(10-12-23-18)22-11-9-15-5-8-20(24-2)21(13-15)25-3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YIIWNIGNBVHUSN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.17869263 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC2=C(C=CN=C2C=C1)NCCC3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC2=C(C=CN=C2C=C1)NCCC3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.17869263 26 0 0 0 0 0 0 0 1 -1