About 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 69459197) has the molecular formula C28H38N4O5
and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide |
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| PubChem CID | 69459197 |
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| Molecular Formula | C28H38N4O5 |
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| Molecular Weight | 510.64 g/mol |
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| Exact Mass | 510.28 |
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| IUPAC Name | 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide |
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| SMILES | [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)OC)c1 |
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| InChI | InChI=1S/C28H38N4O5/c1-9-37-24-13-19-15-32(27(29)20(19)10-18(24)14-25(34)30-4)16-23(33)17-11-21(28(2,3)36-8)26(35-7)22(12-17)31(5)6/h10-13,29H,9,14-16H2,1-8H3,(H,30,34)/b29-27- |
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| InChIKey | AHLHBTYUTROUNU-OHYPFYFLSA-N |
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| XLogP | 3.35 |
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| TPSA | 104.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.64 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 69459197) is 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)OC)c1.
What is the InChIKey of 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The InChIKey is AHLHBTYUTROUNU-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-9-37-24-13-19-15-32(27(29)20(19)10-18(24)14-25(34)30-4)16-23(33)17-11-21(28(2,3)36-8)26(35-7)22(12-17)31(5)6/h10-13,29H,9,14-16H2,1-8H3,(H,30,34)/b29-27-.
What are the key properties of 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 510.64 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 69459197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).