2145 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 16 10 11 10 11 24 17 32 33 6 7 8 10 9 18 19 12 20 21 13 14 11 22 23 25 26 27 15 28 16 29 17 30 17 31 2 2 1 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 5 6 7 8 10 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 5.232 3.5 4.366 5.5 3.5 2.634 3 4 2.634 4.366 3.5 2 5 3.5 5.5 4 5 2.4219 2.0234 3.5826 2.8923 2.0234 2.4219 4.903 2 1.38 2 5.31 2.88 6.12 3.69 5.19 6.12 -0.5005 -3.5005 -2.0005 2.9636 -0.5005 -1.0005 0.3655 0.3655 -2.0005 -1.0005 -2.5005 0.3655 0.3655 1.2315 1.2315 2.0976 2.0976 -0.4179 -1.1082 0.5776 0.9761 -1.8929 -2.5831 -2.3105 0.9855 0.3655 -0.2545 -0.1714 1.2315 1.2315 2.6345 3.5005 2.9636 3 8 8 8 8 8 8 5 8 8 13 14 15 16 7 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000000000000000000000000000000000000003C4000000000000000010000001E00100000000E0881980032C082C0000088022552500082000020020008880100648808203280959184200060942088C807188BC08F88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ROBVIMPUHSLWNV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.121177757 17 1 0 1 0 0 0 0 1 5