56591770 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 71 72 73 74 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 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 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 32 32 32 33 74 24 73 22 24 18 19 20 22 23 57 8 10 11 34 9 35 36 14 15 37 38 39 40 41 42 13 16 17 21 24 43 16 44 17 45 46 47 22 48 49 25 50 51 26 52 53 54 55 56 27 28 58 59 60 61 62 63 29 31 30 32 33 64 33 65 66 67 68 69 70 71 72 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 13 12 21 24 43 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 9.7705 11.405 4.001 12.2711 4.001 2.269 9.673 10.539 10.539 9.673 8.807 10.539 10.539 11.405 9.673 11.405 9.673 3.135 4.001 4.8671 9.673 3.135 2.269 11.405 4.8671 5.7331 1.403 3.135 1.403 3.135 0.5369 4.001 2.269 9.673 10.7511 11.1496 9.053 9.673 10.293 9.117 8.27 8.497 10.539 11.942 9.136 11.942 9.136 2.923 2.5244 3.789 3.3905 4.4685 5.2656 9.983 9.136 9.363 1.732 5.1771 5.404 4.5571 6.0431 6.27 5.4231 0.866 3.672 0.8469 0 0.2269 4.311 4.538 3.691 2.269 11.942 10.7705 0 10.12 5.0065 8.62 7.0065 5.0065 4.12 4.62 5.62 3.12 4.62 7.62 8.62 6.12 6.12 7.12 7.12 6.5065 8.0065 6.5065 9.12 5.5065 4.0065 9.12 8.5065 7.0065 3.5065 3.5065 2.5065 2.5065 4.0065 4.0065 2.0065 4.74 4.0374 4.7277 3.12 2.5 3.12 5.1569 4.93 4.0831 9.24 5.81 5.81 7.43 7.43 7.0891 6.3989 8.5891 7.8989 6.0316 6.0316 9.6569 9.43 8.5831 5.3165 7.9696 8.8165 9.0435 6.4696 7.3165 7.5435 2.1965 2.1965 4.5435 4.3165 3.4696 3.4696 4.3165 4.5435 1.3865 10.43 0 8 8 8 8 3 8 8 8 8 8 8 8 8 9 9 12 12 13 14 15 23 23 27 28 29 30 14 15 16 17 21 16 17 27 28 29 30 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 431 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3000040000000000000000000000000000000000306000000000000000014000001E00100800000D08C1980432C883C00200880225D25800820000210000088801884488086032C095B194600864D401C8C80798C8E08EC0000200000200008000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(4-isobutylphenyl)propanoic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)-<I>N</I>-(2,6-dimethylphenyl)acetamide;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(4-isobutylphenyl)propionic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H22N2O.C13H18O2.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h7-9H,5-6,10H2,1-4H3,(H,15,17);4-7,9-10H,8H2,1-3H3,(H,14,15);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHHRYERYRYYEQD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.2805709 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H41ClN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.2805709 33 1 0 1 0 0 0 0 3 -1