15128244 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 13 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 18 12 20 15 16 15 7 29 30 7 8 21 22 11 23 9 10 14 12 24 25 26 27 13 14 15 28 17 31 32 19 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 6 11 23 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 6.3301 2.866 5.4641 3.732 3.732 4.5981 3.732 4.5981 5.4641 3.732 2.866 3.732 4.5981 5.4641 4.5981 5.4641 6.3301 7.1962 6.3301 2 4.8101 5.2087 4.269 3.1951 3.176 2.3291 2.556 6.001 3.1951 4.269 5.252 4.8535 6.5422 6.9407 7.5062 7.7331 6.8862 6.9501 6.3301 5.7101 1.69 1.4631 2.31 -1.595 0.405 1.905 1.905 -4.095 -2.595 -3.095 -1.595 -1.095 -1.095 -2.595 -0.095 0.405 -0.095 1.405 2.905 3.405 -1.095 4.405 -0.095 -3.1776 -2.4873 -3.405 -1.405 -2.0581 -2.285 -3.1319 0.215 -4.405 -4.405 3.4876 2.7973 2.8224 3.5127 -1.6319 -0.785 -0.5581 4.405 5.025 4.405 0.4419 -0.405 -0.6319 3 8 8 8 8 8 8 7 8 8 9 10 12 13 5 9 10 14 12 13 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 298 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723800000000000000000000000000000000000000300000000000000000010000001E00100000000C2CE19806320E80400400880220D208000208002420000088810608C80C273684B51B82316025F01108A987FAD8F18E41000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl 4-(2-aminopropyl)-2,5-dimethoxy-benzoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminopropyl)-2,5-dimethoxybenzoic acid propyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl 4-(2-aminopropyl)-2,5-dimethoxybenzoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl 4-(2-azanylpropyl)-2,5-dimethoxy-benzoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminopropyl)-2,5-dimethoxy-benzoic acid propyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H23NO4/c1-5-6-20-15(17)12-9-13(18-3)11(7-10(2)16)8-14(12)19-4/h8-10H,5-7,16H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WCFHJUFPNNTMGG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 281.162708 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H23NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 281.34742 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCOC(=O)C1=CC(=C(C=C1OC)CC(C)N)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCOC(=O)C1=CC(=C(C=C1OC)CC(C)N)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 70.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 281.162708 20 1 0 1 0 0 0 0 1 3