About N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine
N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine (PubChem CID 11104192) has the molecular formula C40H68N2O4
and a molecular weight of 640.99 g/mol. Its IUPAC name is N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine.
Molecular Properties
| Compound Name | N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine |
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| PubChem CID | 11104192 |
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| Molecular Formula | C40H68N2O4 |
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| Molecular Weight | 640.99 g/mol |
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| Exact Mass | 640.52 |
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| IUPAC Name | N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine |
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| SMILES | CCN(CCCCCCOCCCCCCCCOCCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |
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| InChI | InChI=1S/C40H68N2O4/c1-5-41(35-37-25-15-17-27-39(37)43-3)29-19-9-13-23-33-45-31-21-11-7-8-12-22-32-46-34-24-14-10-20-30-42(6-2)36-38-26-16-18-28-40(38)44-4/h15-18,25-28H,5-14,19-24,29-36H2,1-4H3 |
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| InChIKey | IQTNXMOPVSCWJR-UHFFFAOYSA-N |
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| XLogP | 9.54 |
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| TPSA | 43.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 31 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.99 |
| LogP ≤ 5 | 9.54 |
| H-Bond Donors ≤ 5 | 0 |
| 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-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine?
The IUPAC name of N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine (CID 11104192) is N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine?
The canonical SMILES for N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine is CCN(CCCCCCOCCCCCCCCOCCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC.
What is the InChIKey of N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine?
The InChIKey is IQTNXMOPVSCWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N2O4/c1-5-41(35-37-25-15-17-27-39(37)43-3)29-19-9-13-23-33-45-31-21-11-7-8-12-22-32-46-34-24-14-10-20-30-42(6-2)36-38-26-16-18-28-40(38)44-4/h15-18,25-28H,5-14,19-24,29-36H2,1-4H3.
What are the key properties of N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine?
N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine has a molecular weight of 640.99 g/mol, XLogP of 9.54, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]octoxy]-N-[(2-methoxyphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 11104192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).