About 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 57403563) has the molecular formula C27H34N2O6
and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
Molecular Properties
| Compound Name | 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol |
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| PubChem CID | 57403563 |
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| Molecular Formula | C27H34N2O6 |
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| Molecular Weight | 482.58 g/mol |
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| Exact Mass | 482.24 |
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| IUPAC Name | 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol |
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| SMILES | COc1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c(OC)c1 |
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| InChI | InChI=1S/C27H34N2O6/c1-34-22-8-9-23(27(14-22)35-2)26(33)16-29-21-6-3-18(4-7-21)11-12-28-15-25(32)19-5-10-24(31)20(13-19)17-30/h3-10,13-14,25-26,28-33H,11-12,15-17H2,1-2H3 |
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| InChIKey | XRSUPIYFYKQOFL-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 123.44 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 482.58 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 57403563) is 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is COc1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c(OC)c1.
What is the InChIKey of 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is XRSUPIYFYKQOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-34-22-8-9-23(27(14-22)35-2)26(33)16-29-21-6-3-18(4-7-21)11-12-28-15-25(32)19-5-10-24(31)20(13-19)17-30/h3-10,13-14,25-26,28-33H,11-12,15-17H2,1-2H3.
What are the key properties of 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 482.58 g/mol, XLogP of 2.91, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 57403563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).