60553399 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 8 8 8 7 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 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 8 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 29 29 29 30 30 30 19 8 8 9 10 11 12 13 16 14 19 45 24 29 30 27 14 15 31 12 32 33 13 34 35 36 37 38 39 40 41 42 43 44 17 18 20 46 21 47 22 23 48 23 49 24 25 50 26 27 51 28 52 28 53 54 55 56 57 58 59 2 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 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 4 14 15 31 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 3.732 6.3301 7.1962 6.3301 6.3301 5.4641 2.866 6.3301 6.3301 7.1962 5.4641 7.1962 5.4641 5.4641 7.1962 6.3301 5.4641 7.1962 4.5981 5.4641 7.1962 4.5981 6.3301 3.732 5.4641 3.732 5.4641 4.5981 2 2.866 6.8671 7.4082 7.8067 4.8535 5.252 7.8067 7.4082 5.252 4.8535 5.252 4.8535 6.8862 7.7331 7.5062 6.001 4.9272 7.7331 4.9272 7.7331 6.3301 6.001 3.1951 4.5981 1.69 1.4631 2.31 3.486 2.866 2.246 -1.5 -6 -4.5 1 3 -1.5 -3 -5 0 1.5 1.5 2.5 2.5 -0.5 -0.5 4 4.5 4.5 -2 5.5 5.5 -3 6 -3.5 -3.5 -4.5 -4.5 -5 -3.5 -2 0.31 0.9174 1.6077 1.6077 0.9174 2.3923 3.0826 3.0826 2.3923 0.0826 -0.6077 -1.0369 -0.81 0.0369 -1.81 4.19 4.19 5.81 5.81 6.62 -3.19 -4.81 -5.62 -2.9631 -3.81 -4.0369 -2 -1.38 -2 3 8 8 8 8 8 8 8 8 8 8 8 8 9 16 16 17 18 20 21 22 22 24 25 26 27 15 17 18 20 21 23 23 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C6080000000000000014000001E00140000000C28C1980432C083D040008902255253008200002502002888810864CA08603AC0D591942188609600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-5-nitro-N-[2-(4-phenyl-1-piperazinyl)propyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-5-nitro-<I>N</I>-[2-(4-phenylpiperazin-1-yl)propyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-5-nitro-N-[2-(4-phenylpiperazino)propyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29N5O3/c1-17(25-11-13-26(14-12-25)18-7-5-4-6-8-18)16-23-22(28)20-15-19(27(29)30)9-10-21(20)24(2)3/h4-10,15,17H,11-14,16H2,1-3H3,(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KEMFTGISPXKBFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.22703980 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H29N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CNC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N(C)C)N2CCN(CC2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CNC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N(C)C)N2CCN(CC2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.22703980 30 1 0 1 0 0 0 0 1 -1