About N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate
N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate (PubChem CID 91480907) has the molecular formula C35H56N4O6
and a molecular weight of 628.86 g/mol. Its IUPAC name is N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate.
Molecular Properties
| Compound Name | N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate |
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| PubChem CID | 91480907 |
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| Molecular Formula | C35H56N4O6 |
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| Molecular Weight | 628.86 g/mol |
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| Exact Mass | 628.42 |
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| IUPAC Name | N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate |
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| SMILES | CC(C)(C)N=C=NC(C)(C)c1ccccc1.COCCOC(=O)NC(C)(C)C.COCCOC(=O)NC(C)(C)c1ccccc1 |
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| InChI | InChI=1S/C14H20N2.C13H19NO3.C8H17NO3/c1-13(2,3)15-11-16-14(4,5)12-9-7-6-8-10-12;1-13(2,11-7-5-4-6-8-11)14-12(15)17-10-9-16-3;1-8(2,3)9-7(10)12-6-5-11-4/h6-10H,1-5H3;4-8H,9-10H2,1-3H3,(H,14,15);5-6H2,1-4H3,(H,9,10) |
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| InChIKey | OADXCDYBFCINON-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 119.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.86 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate?
The IUPAC name of N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate (CID 91480907) is N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate.
What is the SMILES notation for N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate?
The canonical SMILES for N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate is CC(C)(C)N=C=NC(C)(C)c1ccccc1.COCCOC(=O)NC(C)(C)C.COCCOC(=O)NC(C)(C)c1ccccc1.
What is the InChIKey of N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate?
The InChIKey is OADXCDYBFCINON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C13H19NO3.C8H17NO3/c1-13(2,3)15-11-16-14(4,5)12-9-7-6-8-10-12;1-13(2,11-7-5-4-6-8-11)14-12(15)17-10-9-16-3;1-8(2,3)9-7(10)12-6-5-11-4/h6-10H,1-5H3;4-8H,9-10H2,1-3H3,(H,14,15);5-6H2,1-4H3,(H,9,10).
What are the key properties of N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate?
N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate has a molecular weight of 628.86 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(2-phenylpropan-2-yl)methanediimine;2-methoxyethyl N-tert-butylcarbamate;2-methoxyethyl N-(2-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 91480907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).