4124142 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 17 8 8 7 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 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 11 13 12 5 10 12 30 7 9 23 24 8 21 22 10 25 26 10 27 28 12 14 29 15 16 31 32 33 17 18 19 34 20 35 36 37 38 20 39 1 1 1 2 1 2 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 2 1 2 1 1 1 1 1 1 11 2 12 14 29 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 3.732 3.732 3.732 5.4641 5.4641 7.4128 7.9128 7.2437 6.4347 6.3301 4.5981 4.5981 3.732 5.4641 2.866 4.5981 2.866 2 4.5981 3.732 8.3277 8.4144 7.9792 7.2212 6.9337 7.7453 6.3698 5.8147 4.5981 6.001 5.1541 6.001 5.7741 5.135 2.3291 2.31 1.4631 1.69 5.135 -4.3512 -0.3512 1.6488 2.6488 1.6488 4.3512 3.4852 2.742 4.1433 3.1488 0.1488 1.1488 -1.3512 -0.3512 -1.8512 -1.8512 -2.8512 -1.3512 -2.8512 -3.3512 3.0244 3.8496 4.6034 4.9409 2.2051 2.3776 4.7599 4.1433 -0.4712 1.3388 -0.8882 -0.6612 0.1857 -1.5412 -3.1612 -0.8143 -1.0412 -1.8882 -3.1612 3 8 8 8 8 8 8 11 13 13 15 16 17 19 14 15 16 17 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 365 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733000040000000000000000000000000180000000300000000000000000010000001E02180000000C1EA19822320680620400A803217210021208002025001A8801760A880E262285331E833820A4D81108A80780C0200E00200020000800000040004000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-chloro-2-methyl-phenoxy)-N-(cyclopentylideneamino)propanamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-chloro-2-methylphenoxy)-N-(cyclopentylideneamino)propanamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-chloro-2-methylphenoxy)-N-(cyclopentylideneamino)propanamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-chloranyl-2-methyl-phenoxy)-N-(cyclopentylideneamino)propanamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-chloro-2-methyl-phenoxy)-N-(cyclopentylideneamino)propionamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H19ClN2O2/c1-10-9-12(16)7-8-14(10)20-11(2)15(19)18-17-13-5-3-4-6-13/h7-9,11H,3-6H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QUYRUVKOWGZIQM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 294.113506 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H19ClN2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 294.77656 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C=CC(=C1)Cl)OC(C)C(=O)NN=C2CCCC2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C=CC(=C1)Cl)OC(C)C(=O)NN=C2CCCC2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 50.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 294.113506 20 1 0 1 0 0 0 0 1 2