About tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 155531982) has the molecular formula C27H46N2O8
and a molecular weight of 526.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
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| PubChem CID | 155531982 |
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| Molecular Formula | C27H46N2O8 |
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| Molecular Weight | 526.67 g/mol |
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| Exact Mass | 526.33 |
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| IUPAC Name | tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
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| SMILES | C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H46N2O8/c1-5-8-23-9-6-7-10-25(23)36-22-24(30)21-28-11-13-32-15-17-34-19-20-35-18-16-33-14-12-29-26(31)37-27(2,3)4/h5-7,9-10,24,28,30H,1,8,11-22H2,2-4H3,(H,29,31) |
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| InChIKey | IKFYNQUUAZGHNL-UHFFFAOYSA-N |
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| XLogP | 2.34 |
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| TPSA | 116.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.67 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 155531982) is tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is IKFYNQUUAZGHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O8/c1-5-8-23-9-6-7-10-25(23)36-22-24(30)21-28-11-13-32-15-17-34-19-20-35-18-16-33-14-12-29-26(31)37-27(2,3)4/h5-7,9-10,24,28,30H,1,8,11-22H2,2-4H3,(H,29,31).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 526.67 g/mol, XLogP of 2.34, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 155531982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).