43150 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 8 7 7 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 22 22 22 10 15 7 40 21 22 21 8 9 27 16 21 45 8 10 23 24 25 11 12 26 28 29 30 31 32 33 34 35 14 17 18 16 36 37 19 20 38 39 19 41 20 42 43 44 46 47 48 1 1 1 1 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 7 2 8 10 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 44 45 46 47 48 4.5981 4.5981 2.866 2 6.3301 3.732 5.4641 6.3301 7.1962 5.4641 7.1962 8.0622 4.5981 4.5981 4.5981 3.732 5.4641 3.732 5.4641 3.732 2.866 2 5.4641 6.5422 6.9407 6.6592 5.7932 5.6762 6.0747 7.8162 7.1962 6.5762 7.7522 8.5991 8.3722 4.8101 5.2087 3.52 3.1215 4.5981 6.001 3.1951 6.001 3.1951 4.269 1.69 1.4631 2.31 1.5 3.5 -5.5 -4 4.5 -4 3 3.5 5 2 6 4.5 -1.5 -2.5 0.5 -3 -1 -1 0 0 -4.5 -6 3.85 2.9174 3.6077 5.31 4.81 1.4174 2.1077 6 6.62 6 3.9631 4.19 5.0369 -3.0826 -2.3923 -2.4174 -3.1077 4.12 -1.31 -1.31 0.31 0.31 -4.31 -5.4631 -6.31 -6.5369 3 8 8 8 8 8 8 7 13 13 15 15 17 18 23 17 18 19 20 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 305 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B3800000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320E82C006008802204218000208002020000888800E08890F362284B11B863820A6D6119BA80790C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl N-[2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]ethyl]carbamate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]carbamic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]carbamate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl N-[2-[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]ethyl]carbamate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]ethyl]carbamic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UGENBJKPPGFFAT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 310.189257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H26N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 310.38864 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)OC)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 79.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 310.189257 22 1 0 1 0 0 0 0 1 2