About (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal
(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal (PubChem CID 144638967) has the molecular formula C20H33N3O4
and a molecular weight of 379.50 g/mol. Its IUPAC name is (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal.
Molecular Properties
| Compound Name | (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal |
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| PubChem CID | 144638967 |
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| Molecular Formula | C20H33N3O4 |
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| Molecular Weight | 379.50 g/mol |
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| Exact Mass | 379.25 |
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| IUPAC Name | (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal |
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| SMILES | CNc1c(O)ccc(C(O)CNCCCN(C)CCCOC)c1/C=C\C=O |
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| InChI | InChI=1S/C20H33N3O4/c1-21-20-17(7-4-13-24)16(8-9-18(20)25)19(26)15-22-10-5-11-23(2)12-6-14-27-3/h4,7-9,13,19,21-22,25-26H,5-6,10-12,14-15H2,1-3H3/b7-4- |
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| InChIKey | SLFXPULPBDCZAU-DAXSKMNVSA-N |
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| XLogP | 1.63 |
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| TPSA | 94.06 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 27 |
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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 | 379.50 |
| LogP ≤ 5 | 1.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal?
The IUPAC name of (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal (CID 144638967) is (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal.
What is the SMILES notation for (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal?
The canonical SMILES for (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal is CNc1c(O)ccc(C(O)CNCCCN(C)CCCOC)c1/C=C\C=O.
What is the InChIKey of (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal?
The InChIKey is SLFXPULPBDCZAU-DAXSKMNVSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-21-20-17(7-4-13-24)16(8-9-18(20)25)19(26)15-22-10-5-11-23(2)12-6-14-27-3/h4,7-9,13,19,21-22,25-26H,5-6,10-12,14-15H2,1-3H3/b7-4-.
What are the key properties of (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal?
(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal has a molecular weight of 379.50 g/mol, XLogP of 1.63, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal is sourced from PubChem (CID 144638967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).