3572089 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 58 59 60 61 8 8 8 8 8 7 7 6 6 6 6 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 29 30 30 31 31 32 33 11 21 28 18 33 22 28 14 8 9 14 10 11 12 15 16 34 11 35 36 13 37 38 18 39 40 19 20 17 41 42 43 44 45 46 23 25 26 21 47 24 48 22 24 27 29 49 30 50 31 51 32 54 52 53 55 56 57 32 58 33 59 60 61 2 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 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 4.5981 10.7404 5.3596 10.7404 5.4641 4.5981 6.3301 3.732 5.4641 7.1962 5.4641 6.3301 8.0622 4.5981 2.866 3.732 3.732 5.4641 8.9282 8.0622 9.7942 9.7942 3.732 8.9282 2.866 4.5506 2.866 11.3241 4.5981 2 3.8814 2 4.3814 3.732 6.0747 5.6762 7.5947 6.7976 6.5422 6.9407 3.176 2.3291 2.556 3.112 3.732 4.352 8.9282 7.5252 8.9282 2.866 4.4216 11.7849 11.7849 2.866 4.9081 5.135 4.2881 1.4631 3.2648 1.4631 4.1292 -1.1488 -0.8441 -3.6433 -2.4535 2.3512 0.8512 -1.1488 0.3512 0.3512 -0.6488 -0.6488 -2.1488 -1.1488 1.8512 0.8512 -0.6488 2.3512 -2.6488 -0.6488 -2.1488 -1.1488 -2.1488 3.3512 -2.6488 1.8512 -2.242 3.8512 -1.6488 3.8512 2.3512 -2.9852 3.3512 -3.8512 0.9712 0.2436 0.9338 -0.1738 -0.1738 -2.7314 -2.0411 1.3882 1.1612 0.3143 -0.6488 -1.2688 -0.6488 -0.0288 -2.4588 -3.2688 1.2312 -1.6356 -2.0635 -1.2341 4.4712 3.3143 4.1612 4.3882 2.0412 -2.9204 3.6612 -4.4176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 13 13 17 17 18 19 20 21 22 23 25 26 27 30 31 18 33 19 20 23 25 26 21 24 22 24 27 30 31 32 32 33 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 671 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B380000000000000000000000000000012240000030600000000000004801D000001E00000000000C2CE19807320E830004408802A95290008208002420000888018E8CC81F663284B53BB7392AE4C6119EA987B8D9928EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-[1,3-benzodioxol-5-ylmethyl(2-furylmethyl)amino]-2-oxo-ethyl]-N-isopropyl-2-methyl-benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-[1,3-benzodioxol-5-ylmethyl(2-furanylmethyl)amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxidanylidene-ethyl]-2-methyl-N-propan-2-yl-benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-[2-furfuryl(piperonyl)amino]-2-keto-ethyl]-N-isopropyl-2-methyl-benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C26H28N2O5/c1-18(2)28(26(30)22-9-5-4-7-19(22)3)16-25(29)27(15-21-8-6-12-31-21)14-20-10-11-23-24(13-20)33-17-32-23/h4-13,18H,14-17H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WKSLPYZQARGXFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 448.199822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C26H28N2O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 448.51092 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=CC=C1C(=O)N(CC(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC=CO4)C(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=CC=C1C(=O)N(CC(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC=CO4)C(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 72.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 448.199822 33 0 0 0 0 0 0 0 1 1