About N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide
N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide (PubChem CID 25016471) has the molecular formula C36H47N3O4
and a molecular weight of 585.79 g/mol. Its IUPAC name is N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide.
Molecular Properties
| Compound Name | N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide |
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| PubChem CID | 25016471 |
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| Molecular Formula | C36H47N3O4 |
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| Molecular Weight | 585.79 g/mol |
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| Exact Mass | 585.36 |
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| IUPAC Name | N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide |
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| SMILES | CCCOc1ccc(CN(C(=O)COc2ccc(CNCCCCc3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1C |
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| InChI | InChI=1S/C36H47N3O4/c1-3-23-42-34-20-17-31(24-28(34)2)26-39(33-14-8-10-22-38-36(33)41)35(40)27-43-32-18-15-30(16-19-32)25-37-21-9-7-13-29-11-5-4-6-12-29/h4-6,11-12,15-20,24,33,37H,3,7-10,13-14,21-23,25-27H2,1-2H3,(H,38,41)/t33-/m0/s1 |
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| InChIKey | NCEMBLCNNJJQCA-XIFFEERXSA-N |
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| XLogP | 5.97 |
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| TPSA | 79.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.79 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide (CID 25016471) is N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide is CCCOc1ccc(CN(C(=O)COc2ccc(CNCCCCc3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1C.
What is the InChIKey of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide?
The InChIKey is NCEMBLCNNJJQCA-XIFFEERXSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-3-23-42-34-20-17-31(24-28(34)2)26-39(33-14-8-10-22-38-36(33)41)35(40)27-43-32-18-15-30(16-19-32)25-37-21-9-7-13-29-11-5-4-6-12-29/h4-6,11-12,15-20,24,33,37H,3,7-10,13-14,21-23,25-27H2,1-2H3,(H,38,41)/t33-/m0/s1.
What are the key properties of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide?
N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide has a molecular weight of 585.79 g/mol, XLogP of 5.97, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 25016471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).