72201048 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 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 32 32 32 32 19 3 30 4 5 61 10 11 14 12 13 15 14 19 44 23 12 34 35 13 36 37 38 39 40 41 42 43 16 17 18 23 20 45 21 46 22 21 47 48 24 25 26 49 27 50 28 29 28 51 52 53 54 55 31 56 57 33 33 58 59 60 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 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 2.5981 11.7341 10.8681 10.0021 9.136 2.5981 2.5981 3.4641 0 3.4641 1.732 3.4641 1.732 2.5981 2.5981 1.732 3.4641 1.732 3.4641 3.4641 2.5981 4.3301 0.866 4.3301 5.1962 5.1962 6.0622 6.0622 5.1962 12.6002 13.4662 15.1982 14.3322 4.0747 3.6762 1.52 1.1215 3.6762 4.0747 1.1215 1.52 2.386 1.9875 4.001 4.001 1.1951 4.001 2.5981 3.7932 5.1962 6.5991 6.5991 5.8162 5.1962 4.5762 12.9987 12.2016 14.8882 15.7352 15.5082 8.5991 8.62 6.151 6.651 6.151 6.651 5.62 3.62 7.12 3.12 5.12 5.12 4.12 4.12 6.62 2.62 2.12 2.12 1.12 8.12 1.12 0.62 8.62 2.62 9.62 8.12 10.12 8.62 9.62 11.12 6.651 6.151 5.151 5.651 5.0123 5.7026 5.7026 5.0123 3.5374 4.2277 4.2277 3.5374 7.2026 6.5123 6.81 2.43 0.81 0.81 0 9.93 7.5 8.31 9.93 11.12 11.74 11.12 7.1259 7.1259 4.6141 4.841 5.6879 6.341 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 20 22 22 24 25 26 27 16 17 18 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000000000000003C6080000000000000014000001E00100C00000C08E1980633C083C00000D81625525000A200002502000888810864C888E032C09591942108688302C8C98F1888408E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methyl-benzamide;1-hydroperoxyperoxybut-2-yne IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methylbenzamide;1-hydroperoxydioxy-2-butyne IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide;1-hydroperoxyperoxybut-2-yne IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide;1-hydroperoxyperoxybut-2-yne IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methyl-benzamide;1-(dioxidanylperoxy)but-2-yne IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(2-cyanophenyl)piperazino]methyl]-3-methyl-benzamide;1-hydroperoxyperoxybut-2-yne InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N4O.C4H6O4/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21;1-2-3-4-6-8-7-5/h2-8,13H,9-12,15H2,1H3,(H,22,25);5H,4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LACQVZAVFUZRSU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.20597001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC#CCOOOO.CC1=CC(=CC=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC#CCOOOO.CC1=CC(=CC=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.20597001 33 0 0 0 0 0 0 0 2 -1