68061287 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 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 11 20 45 11 15 34 5 6 7 8 9 10 11 21 22 23 24 25 26 27 28 29 30 31 32 12 33 13 14 35 36 37 38 39 40 16 17 18 41 19 42 20 43 20 44 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 4 9 10 11 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 4.5981 2.866 2.866 3.732 3.732 3.732 4.5981 2.732 2.732 4.732 3.732 5.5981 6.4641 5.5981 2.866 3.732 2 3.732 2 2.866 4.352 3.732 3.112 4.9081 5.135 4.2881 2.732 2.112 2.732 2.732 2.112 2.732 4.8925 2.3291 6.1541 7.001 6.7741 6.2181 5.5981 4.9781 4.269 1.4631 4.269 1.4631 2.3291 0.405 -3.595 0.405 2.905 1.905 3.905 3.405 2.905 1.905 1.905 0.905 2.405 1.905 3.405 -0.595 -1.095 -1.095 -2.095 -2.095 -2.595 3.905 4.525 3.905 2.8681 3.715 3.9419 3.525 2.905 2.285 2.525 1.905 1.285 1.3061 0.715 1.3681 1.595 2.4419 3.405 4.025 3.405 -0.785 -0.785 -2.405 -2.405 -3.905 3 8 8 8 8 8 8 5 15 15 16 17 18 19 9 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 369 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00100800000E0C81900032C682C00200880225525000820000212200088801066C88082632C2919384700864D411C8D807B040000980400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-N-(4-hydroxyphenyl)-2,4-dimethyl-pent-3-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-N-(4-hydroxyphenyl)-2,4-dimethyl-3-pentenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-<I>tert</I>-butyl-<I>N</I>-(4-hydroxyphenyl)-2,4-dimethylpent-3-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-N-(4-hydroxyphenyl)-2,4-dimethylpent-3-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-N-(4-hydroxyphenyl)-2,4-dimethyl-pent-3-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-N-(4-hydroxyphenyl)-2,4-dimethyl-pent-3-enamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H25NO2/c1-12(2)11-17(6,16(3,4)5)15(20)18-13-7-9-14(19)10-8-13/h7-11,19H,1-6H3,(H,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HTPWVBRCZUIFBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.188529040 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H25NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(C)(C(=O)NC1=CC=C(C=C1)O)C(C)(C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(C)(C(=O)NC1=CC=C(C=C1)O)C(C)(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.188529040 20 1 0 1 0 0 0 0 1 -1