4473942 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 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 16 17 17 18 18 19 20 13 14 6 13 34 14 15 37 6 8 9 21 22 23 10 11 24 25 29 30 31 26 27 28 14 32 33 16 35 36 13 17 18 19 20 38 39 40 19 41 20 42 43 44 2 2 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 1 2 1 1 1 1 1 1 2 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 3.732 2.866 5.4641 4.5981 6.3301 5.4641 2.866 6.3301 7.1962 3.732 2.866 4.5981 4.5981 3.732 4.5981 2 3.732 5.4641 3.732 5.4641 6.8671 5.252 4.8535 2.654 2.2554 6.8862 7.7331 7.5062 6.9501 6.3301 5.7101 3.9441 4.3426 6.001 3.0781 3.4766 5.135 1.69 1.4631 2.31 3.1951 6.001 3.1951 6.001 2.75 -1.75 2.75 -1.75 4.25 3.75 -3.75 5.25 3.75 -3.25 -4.75 1.25 2.25 -2.25 -0.75 -5.25 0.75 0.75 -0.25 -0.25 4.56 4.3326 3.6423 -3.1674 -3.8577 3.2131 3.44 4.2869 5.25 5.87 5.25 -3.8326 -3.1423 2.44 -5.3326 -4.6423 -2.06 -4.7131 -5.56 -5.7869 1.06 1.06 -0.56 -0.56 8 8 8 8 8 8 12 12 15 15 17 18 17 18 19 20 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 308 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B3000000000000000000000000000000000000000300000000000000000010000001E00100000000D08C1980432C082C000008802255250008200002502000888810864C8082032C09591842108609600C8C9871889009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-isobutyl-4-(pentanoylamino)benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(2-methylpropyl)-4-(1-oxopentylamino)benzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(2-methylpropyl)-4-(pentanoylamino)benzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(2-methylpropyl)-4-(pentanoylamino)benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-isobutyl-4-(valerylamino)benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H24N2O2/c1-4-5-6-15(19)18-14-9-7-13(8-10-14)16(20)17-11-12(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,17,20)(H,18,19) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YHSCXYAYEPMLEV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 276.183778 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H24N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 276.37396 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(=O)NC1=CC=C(C=C1)C(=O)NCC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(=O)NC1=CC=C(C=C1)C(=O)NCC(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 58.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 276.183778 20 0 0 0 0 0 0 0 1 12