About 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide
2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide (PubChem CID 136606644) has the molecular formula C24H38FN5O3
and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide.
Molecular Properties
| Compound Name | 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide |
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| PubChem CID | 136606644 |
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| Molecular Formula | C24H38FN5O3 |
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| Molecular Weight | 463.60 g/mol |
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| Exact Mass | 463.30 |
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| IUPAC Name | 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide |
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| SMILES | [H]/N=C(\C(=O)NCCF)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)C1CCC(N(CC)CC)CC1 |
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| InChI | InChI=1S/C24H38FN5O3/c1-5-29(6-2)16-7-9-17(10-8-16)30(23(27)24(33)28-12-11-25)22(26)19-13-18(15(3)4)20(31)14-21(19)32/h13-17,26-27,31-32H,5-12H2,1-4H3,(H,28,33)/b26-22+,27-23+ |
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| InChIKey | ROSDTNQBZHCTNE-GEECTANVSA-N |
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| XLogP | 3.56 |
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| TPSA | 123.74 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 463.60 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The IUPAC name of 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide (CID 136606644) is 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide.
What is the SMILES notation for 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The canonical SMILES for 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide is [H]/N=C(\C(=O)NCCF)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)C1CCC(N(CC)CC)CC1.
What is the InChIKey of 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The InChIKey is ROSDTNQBZHCTNE-GEECTANVSA-N. The full InChI is InChI=1S/C24H38FN5O3/c1-5-29(6-2)16-7-9-17(10-8-16)30(23(27)24(33)28-12-11-25)22(26)19-13-18(15(3)4)20(31)14-21(19)32/h13-17,26-27,31-32H,5-12H2,1-4H3,(H,28,33)/b26-22+,27-23+.
What are the key properties of 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide has a molecular weight of 463.60 g/mol, XLogP of 3.56, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide is sourced from PubChem (CID 136606644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).