About N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 175373507) has the molecular formula C38H47N3O6
and a molecular weight of 641.81 g/mol. Its IUPAC name is N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
Molecular Properties
| Compound Name | N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide |
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| PubChem CID | 175373507 |
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| Molecular Formula | C38H47N3O6 |
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| Molecular Weight | 641.81 g/mol |
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| Exact Mass | 641.35 |
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| IUPAC Name | N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide |
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| SMILES | Cc1c(COc2ccc(CNCCOCCOCCOCCOCCC(=O)NCc3ccccc3)cn2)cccc1-c1ccccc1 |
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| InChI | InChI=1S/C38H47N3O6/c1-31-35(13-8-14-36(31)34-11-6-3-7-12-34)30-47-38-16-15-33(29-41-38)27-39-18-20-44-22-24-46-26-25-45-23-21-43-19-17-37(42)40-28-32-9-4-2-5-10-32/h2-16,29,39H,17-28,30H2,1H3,(H,40,42) |
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| InChIKey | ONPYRCFULAGIHL-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 100.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.81 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 175373507) is N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is Cc1c(COc2ccc(CNCCOCCOCCOCCOCCC(=O)NCc3ccccc3)cn2)cccc1-c1ccccc1.
What is the InChIKey of N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is ONPYRCFULAGIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O6/c1-31-35(13-8-14-36(31)34-11-6-3-7-12-34)30-47-38-16-15-33(29-41-38)27-39-18-20-44-22-24-46-26-25-45-23-21-43-19-17-37(42)40-28-32-9-4-2-5-10-32/h2-16,29,39H,17-28,30H2,1H3,(H,40,42).
What are the key properties of N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 641.81 g/mol, XLogP of 5.50, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 175373507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).