60207686 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 49 50 51 52 53 54 55 56 57 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 16 16 17 17 18 18 18 19 20 20 21 21 21 22 22 23 23 24 25 25 26 26 27 27 27 28 15 18 12 13 10 13 39 12 16 40 19 56 57 8 9 29 30 10 31 32 11 33 34 35 36 12 37 38 14 15 17 20 19 22 23 41 21 42 43 25 24 44 27 45 46 26 47 24 48 49 28 50 28 51 52 53 54 55 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 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 7.7331 6.001 6.8671 7.7331 4.269 2.5369 6.001 6.8671 6.001 6.8671 5.135 5.135 7.7331 8.5991 8.5991 4.269 9.4651 7.7331 3.403 9.4651 6.8671 5.135 10.3312 10.3312 3.403 5.135 6.8671 4.269 5.789 5.3905 7.0791 7.4776 6.2131 6.6116 6.655 6.2565 4.923 4.5244 8.27 3.732 9.4651 8.3437 7.9451 9.4651 6.2565 6.655 5.672 10.8681 10.8681 2.866 5.672 7.4871 6.8671 6.2471 4.269 2 2.5369 4.25 -3.75 2.75 1.25 -3.75 -4.75 -0.75 -0.25 -1.75 0.75 -2.25 -3.25 2.25 2.75 3.75 -4.75 2.25 5.25 -5.25 4.25 5.75 -5.25 2.75 3.75 -6.25 -6.25 6.75 -6.75 -0.1674 -0.8577 -0.8326 -0.1423 -2.3326 -1.6423 1.3326 0.6423 -1.6674 -2.3577 0.94 -3.44 1.63 5.1423 5.8326 4.87 5.8577 5.1674 -4.94 2.44 4.06 -6.56 -6.56 6.75 7.37 6.75 -7.37 -5.06 -4.13 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 16 16 17 19 20 22 23 25 26 15 17 20 19 22 23 25 24 26 24 28 28 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000306000000000000000014000001E00100000000C0CE1980632C682C004008802255250008208002522000888810E7CC80C6636C4B59B963968E6F611C8E98798C8208E00000000000800200000000000100040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[6-(2-aminoanilino)-6-oxo-hexyl]-2-propoxy-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[6-(2-aminoanilino)-6-oxohexyl]-2-propoxybenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[6-(2-aminoanilino)-6-oxohexyl]-2-propoxybenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[6-(2-aminoanilino)-6-oxohexyl]-2-propoxybenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[6-[(2-aminophenyl)amino]-6-oxidanylidene-hexyl]-2-propoxy-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[6-(2-aminoanilino)-6-keto-hexyl]-2-propoxy-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H29N3O3/c1-2-16-28-20-13-8-5-10-17(20)22(27)24-15-9-3-4-14-21(26)25-19-12-7-6-11-18(19)23/h5-8,10-13H,2-4,9,14-16,23H2,1H3,(H,24,27)(H,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NUCXGFUQELJMBC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC=C1C(=O)NCCCCCC(=O)NC2=CC=CC=C2N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC=C1C(=O)NCCCCCC(=O)NC2=CC=CC=C2N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.22089180 28 0 0 0 0 0 0 0 1 -1