About tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate
tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate (PubChem CID 169040173) has the molecular formula C20H38ClFN6O3
and a molecular weight of 465.01 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate |
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| PubChem CID | 169040173 |
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| Molecular Formula | C20H38ClFN6O3 |
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| Molecular Weight | 465.01 g/mol |
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| Exact Mass | 464.27 |
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| IUPAC Name | tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate |
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| SMILES | CC1CC(NCCN(C)C(=O)OC(C)(C)C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1 |
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| InChI | InChI=1S/C20H38ClFN6O3/c1-12-10-16(23-8-9-28(5)19(30)31-20(2,3)4)26-17(24-12)27-18(29)25-13-6-7-15(22)14(21)11-13/h12-17,23-24,26H,6-11H2,1-5H3,(H2,25,27,29) |
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| InChIKey | CKANBQLQZXKQIM-UHFFFAOYSA-N |
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| XLogP | 1.82 |
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| TPSA | 106.76 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 465.01 |
| LogP ≤ 5 | 1.82 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate (CID 169040173) is tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate is CC1CC(NCCN(C)C(=O)OC(C)(C)C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate?
The InChIKey is CKANBQLQZXKQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38ClFN6O3/c1-12-10-16(23-8-9-28(5)19(30)31-20(2,3)4)26-17(24-12)27-18(29)25-13-6-7-15(22)14(21)11-13/h12-17,23-24,26H,6-11H2,1-5H3,(H2,25,27,29).
What are the key properties of tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate has a molecular weight of 465.01 g/mol, XLogP of 1.82, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169040173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).