16196371 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 17 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 57 11 12 15 18 14 7 8 9 13 14 43 10 29 30 11 31 32 12 33 34 13 35 36 37 38 39 40 41 42 15 44 45 17 18 20 19 46 47 21 23 24 22 48 25 49 25 50 26 51 27 52 53 28 54 28 55 56 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 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 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 6.1359 0.6106 8.4048 6.6728 2.3426 5.8067 3.2087 2.3426 1.4766 4.0747 1.4766 0.6106 4.9407 6.6728 7.5388 10.1369 10.1369 9.2708 11.0029 11.0029 9.2708 11.0029 11.0029 11.8689 10.1369 11.8689 12.7349 12.7349 3.6072 2.8101 2.5547 2.9532 1.8751 1.0781 3.6762 4.4732 1.0781 1.8751 0.3985 0 5.3392 4.5422 5.8067 7.1403 7.9373 9.9248 9.5263 11.5398 8.7339 11.5398 10.466 11.8689 10.1369 11.8689 13.2719 13.2719 7.1359 0 3.62 5.12 6.12 4.62 4.62 5.12 3.62 5.12 4.62 3.12 4.62 5.12 5.12 4.62 5.12 6.12 4.62 6.62 4.62 3.62 3.62 7.62 6.12 3.12 8.12 6.62 7.62 5.595 5.595 3.0374 3.7277 5.595 5.595 4.145 4.145 2.645 2.645 5.2026 4.5123 5.595 5.595 4 4.145 4.145 6.7026 6.0123 4.93 3.31 3.31 7.93 5.5 2.5 8.74 6.31 7.93 0 8 8 8 8 8 8 8 8 8 8 8 8 16 16 18 19 19 20 21 22 23 24 26 27 18 20 21 23 24 22 25 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000000000000003C6080000000000000014000001E00100000000C04E19806300683C004008802215210020208002020000888804E08880E262284711E873820A4D61198A80780C0E00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-benzylphenoxy)-N-(3-morpholinopropyl)acetamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-morpholinyl)propyl]-2-[2-(phenylmethyl)phenoxy]acetamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-benzylphenoxy)-<I>N</I>-(3-morpholin-4-ylpropyl)acetamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-benzylphenoxy)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-morpholin-4-ylpropyl)-2-[2-(phenylmethyl)phenoxy]ethanamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-benzylphenoxy)-N-(3-morpholinopropyl)acetamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N2O3.ClH/c25-22(23-11-6-12-24-13-15-26-16-14-24)18-27-21-10-5-4-9-20(21)17-19-7-2-1-3-8-19;/h1-5,7-10H,6,11-18H2,(H,23,25);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YJBWYXKKEBEOLN-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.1866705 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H29ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1CCCNC(=O)COC2=CC=CC=C2CC3=CC=CC=C3.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1CCCNC(=O)COC2=CC=CC=C2CC3=CC=CC=C3.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.1866705 28 0 0 0 0 0 0 0 2 -1