About tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate
tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate (PubChem CID 45280838) has the molecular formula C36H38N2O4
and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate |
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| PubChem CID | 45280838 |
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| Molecular Formula | C36H38N2O4 |
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| Molecular Weight | 562.71 g/mol |
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| Exact Mass | 562.28 |
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| IUPAC Name | tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1 |
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| InChI | InChI=1S/C36H38N2O4/c1-36(2,3)42-35(40)38(24-23-29-13-8-5-9-14-29)26-30-17-20-33(21-18-30)41-27-31-15-10-16-32(25-31)37-34(39)22-19-28-11-6-4-7-12-28/h4-22,25H,23-24,26-27H2,1-3H3,(H,37,39)/b22-19+ |
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| InChIKey | NHPAGWKMIHXEQE-ZBJSNUHESA-N |
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| XLogP | 7.90 |
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| TPSA | 67.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.71 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate (CID 45280838) is tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1.
What is the InChIKey of tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate?
The InChIKey is NHPAGWKMIHXEQE-ZBJSNUHESA-N. The full InChI is InChI=1S/C36H38N2O4/c1-36(2,3)42-35(40)38(24-23-29-13-8-5-9-14-29)26-30-17-20-33(21-18-30)41-27-31-15-10-16-32(25-31)37-34(39)22-19-28-11-6-4-7-12-28/h4-22,25H,23-24,26-27H2,1-3H3,(H,37,39)/b22-19+.
What are the key properties of tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate?
tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate has a molecular weight of 562.71 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 45280838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).