3245746 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 8 8 8 8 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 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 30 30 30 31 31 31 32 32 32 33 33 33 16 17 24 31 25 32 29 30 10 11 14 12 13 15 16 18 46 17 19 47 12 34 35 13 36 37 38 39 40 41 16 42 43 17 44 45 20 21 22 23 25 48 24 49 26 50 27 51 28 28 29 52 29 53 54 33 55 56 57 58 59 60 61 62 63 64 65 2 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 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 5.4641 7.1962 2 5.4641 8.9282 5.4641 7.1962 3.732 8.9282 6.3301 5.4641 7.1962 6.3301 4.5981 8.0622 4.5981 8.0622 3.732 8.9282 4.5981 2.866 8.0622 9.7942 2.866 4.5981 8.0622 9.7942 3.732 8.9282 9.7942 2 5.4641 9.7942 5.9316 6.7287 5.252 4.8535 7.4082 7.8067 6.7287 5.9316 4.386 3.9875 8.2742 8.6728 3.1951 9.4651 5.135 2.3291 7.5252 10.3312 7.5252 10.3312 3.732 10.0063 10.4048 1.38 2 2.62 4.8441 5.4641 6.0841 10.4142 9.7942 9.1742 -3.25 1.75 -6.25 -6.25 5.75 -1.25 -0.25 -3.25 1.75 -1.75 -0.25 -1.25 0.25 -1.75 0.25 -2.75 1.25 -4.25 2.75 -4.75 -4.75 3.25 3.25 -5.75 -5.75 4.25 4.25 -6.25 4.75 6.25 -7.25 -7.25 7.25 -2.225 -2.225 0.3326 -0.3577 -1.8326 -1.1423 0.7249 0.7249 -1.1674 -1.8577 -0.3326 0.3577 -2.94 1.44 -4.44 -4.44 2.94 2.94 4.56 4.56 -6.87 5.6674 6.3577 -7.25 -7.87 -7.25 -7.25 -7.87 -7.25 7.25 7.87 7.25 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 19 20 21 22 23 24 25 26 27 20 21 22 23 25 24 26 27 28 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 594 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8000000000000000000000000000000000000003C6080000000000000014000001E0010000000080CE1900632C683C004008800255250008208002122000888008E6C880C6722C4B1BB963828E7D41DC8E807B0700F000040000A000000000080001400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(3,5-dimethoxyanilino)-2-oxo-ethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-1-piperazinyl]-N-(4-ethoxyphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]piperazin-1-yl]-<I>N</I>-(4-ethoxyphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[(3,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(3,5-dimethoxyanilino)-2-keto-ethyl]piperazino]-N-p-phenetyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H32N4O5/c1-4-33-20-7-5-18(6-8-20)25-23(29)16-27-9-11-28(12-10-27)17-24(30)26-19-13-21(31-2)15-22(14-19)32-3/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,25,29)(H,26,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NCJICBACMDWGLU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.23727013 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H32N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC(=CC(=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC(=CC(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.23727013 33 0 0 0 0 0 0 0 1 -1