27453 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 8 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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 17 18 19 19 19 20 20 21 21 21 15 21 14 20 48 8 14 34 6 7 8 9 11 22 23 10 24 25 26 27 12 13 31 32 33 28 29 30 15 35 16 36 17 18 18 37 19 38 39 40 20 41 42 43 44 45 46 47 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 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 2 3.732 6.3301 4.5981 3.732 4.732 2.732 3.732 3.732 2.232 5.232 2.866 4.5981 4.5981 2.866 4.5981 5.4641 3.732 5.4641 6.3301 2 5.3147 4.6244 2.1494 2.8397 3.52 3.1215 4.6951 5.542 5.769 2.769 1.922 1.6951 5.135 2.3291 5.135 5.135 5.6762 6.0747 3.732 5.252 4.8535 6.5422 6.9407 1.38 2 2.62 6.8671 -3.905 2.095 4.595 0.595 -0.905 -0.905 -0.905 0.095 -1.905 -0.039 -1.771 -2.405 -2.405 1.595 -3.405 -3.405 2.095 -3.905 3.095 3.595 -4.905 -0.6929 -0.2944 -1.1171 -1.5156 0.6776 -0.0127 -2.081 -2.308 -1.461 0.271 0.498 -0.349 0.285 -2.095 -2.095 -3.715 1.5124 2.2027 -4.525 3.6776 2.9873 3.0124 3.7027 -4.905 -5.525 -4.905 4.905 8 8 8 8 8 8 9 9 12 13 15 16 12 13 15 16 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 302 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00100800000E04E19806320682C006008802215210000208002020000888810E08880C363284B11B84702024D61188A807B2D0F20F80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxy-butanamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-oxidanyl-butanamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxy-butyramide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LMBMDLOSPKIWAP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 293.199094 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H27NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 293.40118 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 58.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 293.199094 21 0 0 0 0 0 0 0 1 2