71672 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 16 16 16 18 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 32 33 33 33 13 17 19 22 9 12 19 11 18 22 13 24 25 17 27 28 10 13 34 16 35 36 14 17 37 15 38 39 20 40 41 21 42 43 44 45 46 23 47 48 26 49 50 51 52 53 54 29 55 56 57 58 59 60 61 62 63 30 64 65 66 67 68 69 70 31 71 32 72 33 73 74 75 76 77 78 79 2 2 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 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 5 10 13 34 3 1 11 6 14 17 37 3 1 26 19 64 30 32 72 3 1 29 22 71 31 33 73 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 2.269 2.269 4.8671 4.8671 4.001 4.001 1.403 1.403 3.135 3.135 3.135 4.001 2.269 3.135 4.8671 2.269 2.269 4.001 4.8671 2.269 4.8671 4.8671 4.8671 0.5369 1.403 5.7331 0.5369 1.403 5.7331 6.5991 6.5991 7.4651 7.4651 3.135 3.3471 3.7456 3.672 3.789 3.3905 3.3471 3.7456 5.0791 5.4776 1.959 1.732 2.579 3.789 3.3905 1.959 1.732 2.579 5.4871 4.8671 4.2471 5.1771 5.404 4.5571 0.8469 0 0.2269 0.783 1.403 2.023 5.7331 0.8469 0 0.2269 0.783 1.403 2.023 5.7331 6.5991 6.5991 7.7751 8.0021 7.1551 7.7751 8.0021 7.1551 3.5369 11.1939 1.0369 8.6939 2.5369 10.1939 2.0369 9.6939 2.0369 1.0369 9.6939 3.5369 2.5369 8.6939 4.0369 0.5369 10.1939 11.1939 2.0369 8.1939 5.0369 9.6939 11.6939 2.5369 1.0369 2.5369 10.1939 8.6939 10.1939 2.0369 9.6939 2.5369 10.1939 2.6569 0.4543 1.1446 9.3839 4.1195 3.4293 8.1113 8.8015 3.4543 4.1446 1.0739 0.2269 0 11.7765 11.0862 8.7308 7.8839 7.6569 5.0369 5.6569 5.0369 11.1569 12.0039 12.2308 3.0739 2.8469 2 1.0369 0.4169 1.0369 3.1569 10.7308 10.5039 9.6569 8.6939 8.0739 8.6939 10.8139 1.4169 9.0739 2 2.8469 3.0739 9.6569 10.5039 10.7308 3 3 1 1 9 11 26 29 10 14 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 557 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 0 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 00000371F07BB800000000000000000000000000000000000000000000000000000000000000001E00000000000828C180040200030000008800215210008000000000000808018800400040100081201400000006008001800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butanamide;2-[but-2-enoyl(propyl)amino]-N,N-dimethyl-butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-dimethyl-2-[1-oxobut-2-enyl(propyl)amino]butanamide;2-[ethyl(1-oxobut-2-enyl)amino]-N,N-dimethylbutanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[but-2-enoyl(ethyl)amino]-<I>N</I>,<I>N</I>-dimethylbutanamide;2-[but-2-enoyl(propyl)amino]-<I>N</I>,<I>N</I>-dimethylbutanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[but-2-enoyl(ethyl)amino]-N,N-dimethylbutanamide;2-[but-2-enoyl(propyl)amino]-N,N-dimethylbutanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butanamide;2-[but-2-enoyl(propyl)amino]-N,N-dimethyl-butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butyramide;2-[but-2-enoyl(propyl)amino]-N,N-dimethyl-butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H24N2O2.C12H22N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5;1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9,11H,7-8,10H2,1-5H3;6,9-10H,7-8H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZDHWSRRZUPRQBD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.35190596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H46N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC.CCC(C(=O)N(C)C)N(CC)C(=O)C=CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC.CCC(C(=O)N(C)C)N(CC)C(=O)C=CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.35190596 33 2 0 2 2 0 2 0 2 -1