About (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine
(E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine (PubChem CID 89356571) has the molecular formula C27H39N2O2P
and a molecular weight of 454.60 g/mol. Its IUPAC name is (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine.
Molecular Properties
| Compound Name | (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine |
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| PubChem CID | 89356571 |
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| Molecular Formula | C27H39N2O2P |
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| Molecular Weight | 454.60 g/mol |
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| Exact Mass | 454.27 |
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| IUPAC Name | (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine |
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| SMILES | CCCC(C)(Pc1ccccc1/C=N/N1CCCCC1)c1cc(C)cc(C)c1OCOC |
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| InChI | InChI=1S/C27H39N2O2P/c1-6-14-27(4,24-18-21(2)17-22(3)26(24)31-20-30-5)32-25-13-9-8-12-23(25)19-28-29-15-10-7-11-16-29/h8-9,12-13,17-19,32H,6-7,10-11,14-16,20H2,1-5H3/b28-19+ |
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| InChIKey | CITJUELFWVDGDK-TURZUDJPSA-N |
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| XLogP | 6.13 |
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| TPSA | 34.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 454.60 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine?
The IUPAC name of (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine (CID 89356571) is (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine.
What is the SMILES notation for (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine?
The canonical SMILES for (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine is CCCC(C)(Pc1ccccc1/C=N/N1CCCCC1)c1cc(C)cc(C)c1OCOC.
What is the InChIKey of (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine?
The InChIKey is CITJUELFWVDGDK-TURZUDJPSA-N. The full InChI is InChI=1S/C27H39N2O2P/c1-6-14-27(4,24-18-21(2)17-22(3)26(24)31-20-30-5)32-25-13-9-8-12-23(25)19-28-29-15-10-7-11-16-29/h8-9,12-13,17-19,32H,6-7,10-11,14-16,20H2,1-5H3/b28-19+.
What are the key properties of (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine?
(E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine has a molecular weight of 454.60 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine is sourced from PubChem (CID 89356571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).