68865 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 18 19 19 19 11 12 11 18 6 7 8 13 18 36 9 22 23 10 20 21 11 24 25 26 30 31 27 28 29 14 15 16 17 16 32 17 33 34 35 19 37 38 39 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 5.4641 3.732 7.1962 3.732 5.4641 3.732 2.866 4.5981 2.866 2 4.5981 5.4641 5.4641 6.3301 4.5981 6.3301 4.5981 6.3301 6.3301 3.2646 2.4675 3.9441 4.3426 4.8101 5.2087 2.556 1.69 1.4631 2.31 2.3291 3.176 6.8671 4.0611 6.8671 4.0611 4.9272 6.9501 6.3301 5.7101 -1 -1 3 -3 3 -4 -2.5 -2.5 -4.5 -3 -1.5 0 2 0.5 0.5 1.5 1.5 3.5 4.5 -2.025 -2.025 -4.5826 -3.8923 -3.0826 -2.3923 -3.9631 -2.4631 -3.31 -3.5369 -4.81 -5.0369 0.19 0.19 1.81 1.81 3.31 4.5 5.12 4.5 8 8 8 8 8 8 12 12 13 13 14 15 14 15 16 17 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 295 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733000000000000000000000000000000000000000300000000000000000010000001E0010000000080CC1900432CE83C00400880025D258008208002122000888008E6C880E2622C4B1BB873A28E4D411D8E807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (4-acetamidophenyl) 2-(diethylamino)acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(diethylamino)acetic acid (4-acetamidophenyl) ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (4-acetamidophenyl) 2-(diethylamino)acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (4-acetamidophenyl) 2-(diethylamino)ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(diethylamino)acetic acid (4-acetamidophenyl) ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QTGAJCQTLIRCFL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 264.147393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H20N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 264.3202 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C 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 2011.09.13 264.147393 19 0 0 0 0 0 0 0 1 3