C168H267FN14O28 — CID 165097821
1-[3-[2-[2-fluoro-5-(propan-2-ylamino)phenoxy]ethoxy]propoxy]-3-methylbutan-2-one;3-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenoxy]butan-2-one;(E)-4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pent-1-en-3-one;3-methyl-1-[[6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]oxy]butan-2-one;4-methyl-1-[6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]pentan-3-one;3-methyl-1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one;3-methyl-1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]butan-2-one;3-methyl-1-[[6-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-3-pyridinyl]oxy]butan-2-one;3-methyl-1-[[6-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-3-pyridinyl]oxy]butan-2-one;2-methyl-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]propan-1-one (PubChem CID 165097821) has the molecular formula C168H267FN14O28 and a molecular weight of 2950.05 g/mol. Its IUPAC name is 1-[3-[2-[2-fluoro-5-(propan-2-ylamino)phenoxy]ethoxy]propoxy]-3-methylbutan-2-one;3-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenoxy]butan-2-one;(E)-4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pent-1-en-3-one;3-methyl-1-[[6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]oxy]butan-2-one;4-methyl-1-[6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]pentan-3-one;3-methyl-1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one;3-methyl-1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]butan-2-one;3-methyl-1-[[6-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-3-pyridinyl]oxy]butan-2-one;3-methyl-1-[[6-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-3-pyridinyl]oxy]butan-2-one;2-methyl-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]propan-1-one.
| Compound Name | 1-[3-[2-[2-fluoro-5-(propan-2-ylamino)phenoxy]ethoxy]propoxy]-3-methylbutan-2-one;3-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenoxy]butan-2-one;(E)-4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pent-1-en-3-one;3-methyl-1-[[6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]oxy]butan-2-one;4-methyl-1-[6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]pentan-3-one;3-methyl-1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one;3-methyl-1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]butan-2-one;3-methyl-1-[[6-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-3-pyridinyl]oxy]butan-2-one;3-methyl-1-[[6-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-3-pyridinyl]oxy]butan-2-one;2-methyl-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]propan-1-one |
|---|---|
| PubChem CID | 165097821 |
| Molecular Formula | C168H267FN14O28 |
| Molecular Weight | 2950.05 g/mol |
| Exact Mass | 2947.99 |
| IUPAC Name | 1-[3-[2-[2-fluoro-5-(propan-2-ylamino)phenoxy]ethoxy]propoxy]-3-methylbutan-2-one;3-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenoxy]butan-2-one;(E)-4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pent-1-en-3-one;3-methyl-1-[[6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]oxy]butan-2-one;4-methyl-1-[6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]pentan-3-one;3-methyl-1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one;3-methyl-1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]butan-2-one;3-methyl-1-[[6-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-3-pyridinyl]oxy]butan-2-one;3-methyl-1-[[6-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-3-pyridinyl]oxy]butan-2-one;2-methyl-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]propan-1-one |
| SMILES | CC(C)NCCCOc1ccc(C(=O)C(C)C)cc1.CC(C)NCCOc1ccc(CCC(=O)C(C)C)cn1.CC(C)NCCOc1ccc(OCC(=O)C(C)C)cn1.CC(C)NCCOc1cccc(/C=C/C(=O)C(C)C)c1.CC(C)NCCOc1cccc(OCC(=O)C(C)C)c1.CC(C)NC[C@@H](C)Oc1ccc(OCC(=O)C(C)C)cn1.CC(C)NC[C@H](C)Oc1ccc(OCC(=O)C(C)C)cn1.CC(C)Nc1ccc(F)c(OCCOCCCOCC(=O)C(C)C)c1.CC(C)Nc1cccc(OCCCCCOCC(=O)C(C)C)c1.CC(C)Nc1cccc(OCCCCOCC(=O)C(C)C)c1 |
| InChI | InChI=1S/C19H30FNO4.C19H31NO3.C18H29NO3.C17H25NO2.2C16H26N2O3.C16H26N2O2.C16H25NO3.C16H25NO2.C15H24N2O3/c1-14(2)18(22)13-24-9-5-8-23-10-11-25-19-12-16(21-15(3)4)6-7-17(19)20;1-15(2)19(21)14-22-11-6-5-7-12-23-18-10-8-9-17(13-18)20-16(3)4;1-14(2)18(20)13-21-10-5-6-11-22-17-9-7-8-16(12-17)19-15(3)4;1-13(2)17(19)9-8-15-6-5-7-16(12-15)20-11-10-18-14(3)4;2*1-11(2)15(19)10-20-14-6-7-16(18-9-14)21-13(5)8-17-12(3)4;1-12(2)15(19)7-5-14-6-8-16(18-11-14)20-10-9-17-13(3)4;1-12(2)16(18)11-20-15-7-5-6-14(10-15)19-9-8-17-13(3)4;1-12(2)16(18)14-6-8-15(9-7-14)19-11-5-10-17-13(3)4;1-11(2)14(18)10-20-13-5-6-15(17-9-13)19-8-7-16-12(3)4/h6-7,12,14-15,21H,5,8-11,13H2,1-4H3;8-10,13,15-16,20H,5-7,11-12,14H2,1-4H3;7-9,12,14-15,19H,5-6,10-11,13H2,1-4H3;5-9,12-14,18H,10-11H2,1-4H3;2*6-7,9,11-13,17H,8,10H2,1-5H3;6,8,11-13,17H,5,7,9-10H2,1-4H3;5-7,10,12-13,17H,8-9,11H2,1-4H3;6-9,12-13,17H,5,10-11H2,1-4H3;5-6,9,11-12,16H,7-8,10H2,1-4H3/b;;;9-8+;;;;;;/t;;;;2*13-;;;;/m....10..../s1 |
| InChIKey | XUQNZIWDGNSACV-MFRGKQSGSA-N |
| XLogP | 30.72 |
| TPSA | 508.70 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 97 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2950.05 |
| LogP ≤ 5 | 30.72 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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