70366090 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 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 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 10 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 13 6 7 10 11 13 14 12 19 25 50 51 8 26 27 9 28 29 9 30 31 32 33 11 34 35 12 36 15 16 37 38 39 18 40 17 41 42 21 22 20 43 20 44 45 23 46 24 47 25 48 25 49 2 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 11 3 10 12 36 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 4.5981 6.3301 3.732 3.732 2.866 7.2437 6.4347 7.9128 7.4128 5.4641 4.5981 4.5981 3.732 2.866 5.4641 2.866 2.866 5.4641 3.732 4.5981 3.732 2 3.732 2 2.866 6.9337 7.7453 6.3698 5.8147 8.3277 8.4144 7.9792 7.2212 5.0656 5.8626 4.5981 3.176 2.3291 2.556 6.001 2.654 2.2554 6.001 3.1951 4.5981 4.269 1.4631 4.269 1.4631 2.3291 3.403 -0.345 1.655 1.155 3.155 -4.345 1.2483 2.6495 1.9914 2.8574 1.155 1.655 2.655 0.155 1.655 3.155 -0.345 -1.345 4.155 4.155 4.655 -1.845 -1.845 -2.845 -2.845 -3.345 0.7113 0.8838 3.2661 2.6495 1.5307 2.3558 3.1096 3.4471 0.6801 0.6801 1.035 2.1919 1.965 1.1181 2.845 0.2376 -0.4527 4.465 4.465 5.275 -1.535 -1.535 -3.155 -3.155 -4.655 -4.655 8 8 3 8 8 8 8 8 8 8 8 8 8 4 4 11 12 15 17 17 18 19 21 22 23 24 12 19 10 15 18 21 22 20 20 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 416 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C400000000000000001C000001E00100000000C28C19E043EC093481000A8033577540082802031022008D8213864980860F2C0D591942008609600C8C8071888808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenyl)-N-methyl-N-[1-(2-pyridyl)-2-pyrrolidin-1-yl-ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenyl)-N-methyl-N-[1-(2-pyridinyl)-2-(1-pyrrolidinyl)ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenyl)-<I>N</I>-methyl-<I>N</I>-(1-pyridin-2-yl-2-pyrrolidin-1-ylethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenyl)-N-methyl-N-(1-pyridin-2-yl-2-pyrrolidin-1-ylethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenyl)-N-methyl-N-(1-pyridin-2-yl-2-pyrrolidin-1-yl-ethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenyl)-N-methyl-N-[1-(2-pyridyl)-2-pyrrolidino-ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H26N4O/c1-23(20(25)14-16-7-9-17(21)10-8-16)19(15-24-12-4-5-13-24)18-6-2-3-11-22-18/h2-3,6-11,19H,4-5,12-15,21H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZVCUUIOZOYDREG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.21066147 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H26N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C(CN1CCCC1)C2=CC=CC=N2)C(=O)CC3=CC=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C(CN1CCCC1)C2=CC=CC=N2)C(=O)CC3=CC=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.21066147 25 1 0 1 0 0 0 0 1 -1