21851764 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 7 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 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 2 3 3 3 4 4 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 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 22 23 23 23 25 25 25 26 26 26 6 18 7 18 19 22 23 21 24 24 25 8 9 27 10 11 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 16 39 40 17 41 42 17 43 44 45 46 47 48 20 49 50 21 51 52 53 54 55 56 57 58 59 60 26 61 62 63 64 65 1 2 1 2 1 1 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 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 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 3.568 5.3001 1.403 4.8671 6.5991 3.568 5.3001 2.702 4.434 6.1661 4.434 2.702 4.434 6.1661 4.434 3.568 5.3001 4.434 2.269 3.135 4.001 0.5369 1.403 5.7331 7.4651 8.3312 4.105 4.7631 2.49 2.0914 5.0446 4.6461 6.3782 6.7767 3.8235 4.222 2.0914 2.49 4.6461 5.0446 6.7767 6.3782 4.222 3.8235 3.1695 3.9666 5.6986 4.9016 2.6675 1.8705 2.7365 3.5335 4.3996 3.6025 0.8469 0 0.2269 0.783 1.403 2.023 7.0666 7.8637 8.6412 8.8681 8.0212 8.6319 9.6319 1.62 1.62 2.62 7.6319 10.6319 7.1319 7.1319 11.1319 11.1319 6.1319 6.1319 12.1319 12.1319 5.6319 12.6319 9.1319 2.12 1.62 2.12 2.12 0.62 2.12 2.12 2.62 7.9419 10.3219 7.7145 7.0242 7.0242 7.7145 10.5493 11.2395 11.2395 10.5493 6.2396 5.5493 5.5493 6.2396 12.0242 12.7145 12.7145 12.0242 5.1569 5.1569 13.1068 13.1068 2.595 2.595 1.145 1.145 2.595 2.595 2.6569 2.43 1.5831 0.62 0 0.62 1.645 1.645 2.0831 2.93 3.1569 0 Compound Canonicalized 5 2021.10.14 0 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 336 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B8000000000000000000000000000000000000000306000000000000000000000001C00000000000828C1000403000300000020000000240000000000000000000008000000000200C0000400000000000000011000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H22N2.C8H17N3/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-4-9-8-10-6-5-7-11(2)3/h12-13H,1-10H2;4-7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KRZGEYXYEDNWTI-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.32054627 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H39N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN=C=NCCCN(C)C.C1CCC(CC1)N=C=NC2CCCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN=C=NCCCN(C)C.C1CCC(CC1)N=C=NC2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.32054627 26 0 0 0 0 0 0 0 2 -1