About tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate
tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate (PubChem CID 57379270) has the molecular formula C23H36N4O7
and a molecular weight of 480.56 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate |
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| PubChem CID | 57379270 |
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| Molecular Formula | C23H36N4O7 |
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| Molecular Weight | 480.56 g/mol |
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| Exact Mass | 480.26 |
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| IUPAC Name | tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCCc1cc2c(cc1CCCOCCOCCOCCN=[N+]=[N-])OCO2 |
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| InChI | InChI=1S/C23H36N4O7/c1-23(2,3)34-22(28)25-7-6-19-16-21-20(32-17-33-21)15-18(19)5-4-9-29-11-13-31-14-12-30-10-8-26-27-24/h15-16H,4-14,17H2,1-3H3,(H,25,28) |
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| InChIKey | GQOABADZFNUOPW-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 133.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 34 |
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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 | 480.56 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate (CID 57379270) is tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc2c(cc1CCCOCCOCCOCCN=[N+]=[N-])OCO2.
What is the InChIKey of tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate?
The InChIKey is GQOABADZFNUOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O7/c1-23(2,3)34-22(28)25-7-6-19-16-21-20(32-17-33-21)15-18(19)5-4-9-29-11-13-31-14-12-30-10-8-26-27-24/h15-16H,4-14,17H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate?
tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate has a molecular weight of 480.56 g/mol, XLogP of 3.78, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate is sourced from PubChem (CID 57379270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).