About N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide
N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 122437429) has the molecular formula C31H38N2O6
and a molecular weight of 534.65 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide.
Molecular Properties
| Compound Name | N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide |
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| PubChem CID | 122437429 |
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| Molecular Formula | C31H38N2O6 |
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| Molecular Weight | 534.65 g/mol |
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| Exact Mass | 534.27 |
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| IUPAC Name | N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide |
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| SMILES | CCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)CCc1ccc(OC)cc1)c1ccc(OC)c(OC)c1 |
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| InChI | InChI=1S/C31H38N2O6/c1-5-6-7-20-32-31(36)30(23-11-14-25(34)15-12-23)33(24-13-18-27(38-3)28(21-24)39-4)29(35)19-10-22-8-16-26(37-2)17-9-22/h8-9,11-18,21,30,34H,5-7,10,19-20H2,1-4H3,(H,32,36) |
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| InChIKey | ZGBHUUJYSSYERX-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 97.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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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 | 534.65 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide (CID 122437429) is N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide is CCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)CCc1ccc(OC)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is ZGBHUUJYSSYERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-5-6-7-20-32-31(36)30(23-11-14-25(34)15-12-23)33(24-13-18-27(38-3)28(21-24)39-4)29(35)19-10-22-8-16-26(37-2)17-9-22/h8-9,11-18,21,30,34H,5-7,10,19-20H2,1-4H3,(H,32,36).
What are the key properties of N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide?
N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 534.65 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 122437429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).