About N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 161238580) has the molecular formula C23H43N5O7
and a molecular weight of 501.63 g/mol. Its IUPAC name is N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
Molecular Properties
| Compound Name | N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide |
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| PubChem CID | 161238580 |
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| Molecular Formula | C23H43N5O7 |
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| Molecular Weight | 501.63 g/mol |
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| Exact Mass | 501.32 |
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| IUPAC Name | N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide |
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| SMILES | CNC(=O)CCOCCOCCOCCOCCn1cc(COCCC(=O)NC(C)C(C)C)nn1 |
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| InChI | InChI=1S/C23H43N5O7/c1-19(2)20(3)25-23(30)6-9-35-18-21-17-28(27-26-21)7-10-32-12-14-34-16-15-33-13-11-31-8-5-22(29)24-4/h17,19-20H,5-16,18H2,1-4H3,(H,24,29)(H,25,30) |
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| InChIKey | FBVIQHUJLOIZBL-UHFFFAOYSA-N |
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| XLogP | 0.55 |
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| TPSA | 135.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.63 |
| LogP ≤ 5 | 0.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 161238580) is N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CNC(=O)CCOCCOCCOCCOCCn1cc(COCCC(=O)NC(C)C(C)C)nn1.
What is the InChIKey of N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is FBVIQHUJLOIZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O7/c1-19(2)20(3)25-23(30)6-9-35-18-21-17-28(27-26-21)7-10-32-12-14-34-16-15-33-13-11-31-8-5-22(29)24-4/h17,19-20H,5-16,18H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 501.63 g/mol, XLogP of 0.55, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 161238580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).