About N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide
N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide (PubChem CID 143066397) has the molecular formula C35H46N2O7
and a molecular weight of 606.76 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide |
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| PubChem CID | 143066397 |
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| Molecular Formula | C35H46N2O7 |
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| Molecular Weight | 606.76 g/mol |
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| Exact Mass | 606.33 |
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| IUPAC Name | N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide |
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| SMILES | COCCCOc1cc(CO)ccc1N(C(C)=O)c1ccc(OC)c(COCCCOc2ccc(C3CCNCC3)cc2)c1 |
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| InChI | InChI=1S/C35H46N2O7/c1-26(39)37(33-12-6-27(24-38)22-35(33)44-21-4-18-40-2)31-9-13-34(41-3)30(23-31)25-42-19-5-20-43-32-10-7-28(8-11-32)29-14-16-36-17-15-29/h6-13,22-23,29,36,38H,4-5,14-21,24-25H2,1-3H3 |
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| InChIKey | RDGWCCZOSSXYKQ-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 98.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.76 |
| LogP ≤ 5 | 5.74 |
| 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-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide?
The IUPAC name of N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide (CID 143066397) is N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide?
The canonical SMILES for N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide is COCCCOc1cc(CO)ccc1N(C(C)=O)c1ccc(OC)c(COCCCOc2ccc(C3CCNCC3)cc2)c1.
What is the InChIKey of N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide?
The InChIKey is RDGWCCZOSSXYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O7/c1-26(39)37(33-12-6-27(24-38)22-35(33)44-21-4-18-40-2)31-9-13-34(41-3)30(23-31)25-42-19-5-20-43-32-10-7-28(8-11-32)29-14-16-36-17-15-29/h6-13,22-23,29,36,38H,4-5,14-21,24-25H2,1-3H3.
What are the key properties of N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide?
N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide has a molecular weight of 606.76 g/mol, XLogP of 5.74, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-2-(3-methoxypropoxy)phenyl]-N-[4-methoxy-3-[3-(4-piperidin-4-ylphenoxy)propoxymethyl]phenyl]acetamide is sourced from PubChem (CID 143066397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).