About 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide
2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide (PubChem CID 70554525) has the molecular formula C29H42Cl2N2O6
and a molecular weight of 585.57 g/mol. Its IUPAC name is 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide.
Molecular Properties
| Compound Name | 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide |
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| PubChem CID | 70554525 |
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| Molecular Formula | C29H42Cl2N2O6 |
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| Molecular Weight | 585.57 g/mol |
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| Exact Mass | 584.24 |
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| IUPAC Name | 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide |
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| SMILES | CCCOCN(C(=O)CCl)c1c(C)cccc1OC.CCCOCN(C(=O)CCl)c1c(C)cccc1OCC |
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| InChI | InChI=1S/C15H22ClNO3.C14H20ClNO3/c1-4-9-19-11-17(14(18)10-16)15-12(3)7-6-8-13(15)20-5-2;1-4-8-19-10-16(13(17)9-15)14-11(2)6-5-7-12(14)18-3/h6-8H,4-5,9-11H2,1-3H3;5-7H,4,8-10H2,1-3H3 |
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| InChIKey | ZWBWUXOBFXEDRF-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 77.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.57 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide?
The IUPAC name of 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide (CID 70554525) is 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide is CCCOCN(C(=O)CCl)c1c(C)cccc1OC.CCCOCN(C(=O)CCl)c1c(C)cccc1OCC.
What is the InChIKey of 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide?
The InChIKey is ZWBWUXOBFXEDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3.C14H20ClNO3/c1-4-9-19-11-17(14(18)10-16)15-12(3)7-6-8-13(15)20-5-2;1-4-8-19-10-16(13(17)9-15)14-11(2)6-5-7-12(14)18-3/h6-8H,4-5,9-11H2,1-3H3;5-7H,4,8-10H2,1-3H3.
What are the key properties of 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide?
2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide has a molecular weight of 585.57 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethoxy-6-methylphenyl)-N-(propoxymethyl)acetamide;2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide is sourced from PubChem (CID 70554525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).