21481424 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 8 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 20 17 19 4 16 5 16 6 7 21 8 9 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 14 33 34 15 35 36 15 37 38 39 40 41 42 18 43 44 45 46 47 20 48 1 1 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 8.9542 1.4766 3.2087 1.4766 3.2087 0.6106 2.3426 4.0747 2.3426 0.6106 2.3426 4.0747 2.3426 1.4766 3.2087 2.3426 9.8203 10.6863 8.0882 7.2222 0.9397 2.6717 0.3985 0 2.9532 2.5547 4.2867 4.6853 1.732 2.1306 0 0.3985 2.5547 2.9532 4.6853 4.2867 2.1306 1.732 1.0781 1.8751 3.6072 2.8101 10.2188 9.4218 10.3763 11.2232 10.9963 6.6853 3.5884 3.475 4.475 2.475 5.475 1.975 1.975 5.975 5.975 0.9749 0.9749 6.975 6.975 0.4749 7.475 3.975 4.0884 3.5884 4.0884 4.5884 2.7849 5.165 2.5576 1.8673 1.8673 2.5576 5.3923 6.0826 6.0826 5.3923 1.0826 0.3923 0.3923 1.0826 6.8673 7.5576 7.5576 6.8673 0 0 7.9499 7.9499 4.5634 4.5634 3.0515 3.2784 4.1254 4.8984 0 Compound Canonicalized 5 2019.01.04 0 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B2000000000000000000000000000000000000000306000000000000000000000001E00000000000828E180060300020004006008000024000000000000000000000000000000020080000000000000000000011000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H22N2.C4H6O/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-3-5-4-2/h12-13H,1-10H2;1H,4H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WAAWUWVJQLVNKP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.220163521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H28N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC#C.C1CCC(CC1)N=C=NC2CCCCC2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC#C.C1CCC(CC1)N=C=NC2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 34 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.220163521 20 0 0 0 0 0 0 0 2 -1