68250620 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 8 20 47 8 15 42 5 6 7 8 9 10 11 12 13 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 17 18 43 19 44 20 45 20 46 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 1 1 2 1 1 1 2 1 2 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 4.5981 2.866 2.866 3.732 3.732 4.732 2.732 3.732 3.732 4.4981 2.732 5.732 4.732 5.3748 2.866 2 3.732 2 3.732 2.866 2.732 2.112 2.732 4.352 3.732 3.112 4.8966 4.973 4.0996 2.732 2.112 2.732 5.732 6.352 5.732 5.352 4.732 4.112 4.8999 5.7734 5.8498 2.3291 1.4631 4.269 1.4631 4.269 2.3291 0.405 -3.595 0.405 1.905 2.905 1.905 1.905 0.905 3.905 3.5478 2.905 1.905 2.905 1.139 -0.595 -1.095 -1.095 -2.095 -2.095 -2.595 2.525 1.905 1.285 3.905 4.525 3.905 3.0728 3.9463 4.0227 3.525 2.905 2.285 1.285 1.905 2.525 2.905 3.525 2.905 0.7404 0.664 1.5375 0.715 -0.785 -0.785 -2.405 -2.405 -3.905 8 8 8 8 8 8 15 15 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00100800000E0C81900032C682C00200880025525000820000212200088801066C88082632C2919384700864D411C8D807B040000F80400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-tert-butyl-N-(4-hydroxyphenyl)-2,3,3-trimethyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-tert-butyl-N-(4-hydroxyphenyl)-2,3,3-trimethylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>tert</I>-butyl-<I>N</I>-(4-hydroxyphenyl)-2,3,3-trimethylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-tert-butyl-N-(4-hydroxyphenyl)-2,3,3-trimethylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-tert-butyl-N-(4-hydroxyphenyl)-2,3,3-trimethyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-tert-butyl-N-(4-hydroxyphenyl)-2,3,3-trimethyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H27NO2/c1-15(2,3)17(7,16(4,5)6)14(20)18-12-8-10-13(19)11-9-12/h8-11,19H,1-7H3,(H,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IAKWEUYCHVFQMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.204179104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H27NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(C)(C(=O)NC1=CC=C(C=C1)O)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(C)(C(=O)NC1=CC=C(C=C1)O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.204179104 20 0 0 0 0 0 0 0 1 -1