60503659 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 8 8 8 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 29 12 13 16 26 7 8 11 9 10 12 13 15 40 9 30 31 10 32 33 34 35 36 37 13 38 39 14 16 17 18 41 42 19 20 43 21 23 22 44 22 45 24 25 46 27 47 28 48 49 50 51 29 52 53 28 54 55 56 57 58 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 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 6.3301 7.1962 3.732 5.4641 5.4641 6.3301 6.3301 4.5981 6.3301 4.5981 5.4641 5.4641 6.3301 4.5981 7.1962 3.732 4.5981 7.1962 2.866 3.732 6.3301 2.866 8.0622 6.3301 5.4641 2.866 8.0622 7.1962 2 6.9407 6.5422 4.386 3.9875 6.5422 6.9407 3.9875 4.386 5.252 4.8535 5.7932 7.4082 7.8067 5.135 2.3291 3.732 2.3291 8.5991 5.7932 5.1541 4.9272 5.7741 3.2646 2.4675 8.5991 7.1962 1.69 1.4631 2.31 -4 0.5 -2.5 -0.5 -2.5 2 -1 -1 -2 -2 0.5 -3.5 1 -4 2.5 -3.5 -5 3.5 -4 -5.5 4 -5 4 5 3.5 -2 5 5.5 -2.5 -1.1077 -0.4174 -0.4174 -1.1077 -2.5826 -1.8923 -1.8923 -2.5826 1.0826 0.3923 2.31 1.9174 2.6077 -5.31 -3.69 -6.12 -5.31 3.69 5.31 4.0369 3.19 2.9631 -1.525 -1.525 5.31 6.12 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 18 18 19 20 21 23 24 27 16 17 19 20 21 23 22 22 24 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 534 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6080000000000000014000001E00100000000C04E19806320683C004008802215210008208002420000888818E0CC80C663684B53B963968E6F61188A98798C8A08E80000000001800000000000000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-ethoxybenzoyl)piperazin-1-yl]-N-(o-tolylmethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(2-ethoxyphenyl)-oxomethyl]-1-piperazinyl]-N-[(2-methylphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-ethoxybenzoyl)piperazin-1-yl]-<I>N</I>-[(2-methylphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-ethoxybenzoyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-ethoxyphenyl)carbonylpiperazin-1-yl]-N-[(2-methylphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-ethoxybenzoyl)piperazino]-N-(2-methylbenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H29N3O3/c1-3-29-21-11-7-6-10-20(21)23(28)26-14-12-25(13-15-26)17-22(27)24-16-19-9-5-4-8-18(19)2/h4-11H,3,12-17H2,1-2H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QCIQLRGQAFWMGX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.22089180 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H29N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=CC=C1C(=O)N2CCN(CC2)CC(=O)NCC3=CC=CC=C3C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=CC=C1C(=O)N2CCN(CC2)CC(=O)NCC3=CC=CC=C3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.22089180 29 0 0 0 0 0 0 0 1 -1