About N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane
N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane (PubChem CID 142367676) has the molecular formula C33H71N5O4
and a molecular weight of 601.96 g/mol. Its IUPAC name is N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane.
Molecular Properties
| Compound Name | N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane |
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| PubChem CID | 142367676 |
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| Molecular Formula | C33H71N5O4 |
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| Molecular Weight | 601.96 g/mol |
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| Exact Mass | 601.55 |
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| IUPAC Name | N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane |
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| SMILES | CC.CC.CC.CCCOCC(N)CC(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC)CC3)C2)CC1 |
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| InChI | InChI=1S/C27H53N5O4.3C2H6/c1-4-14-35-21-23(28)16-22(2)19-31-7-5-25(6-8-31)36-26-17-24(18-26)29-27(33)20-32-11-9-30(10-12-32)13-15-34-3;3*1-2/h22-26H,4-21,28H2,1-3H3,(H,29,33);3*1-2H3 |
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| InChIKey | TWMXRLIMMGGTHV-UHFFFAOYSA-N |
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| XLogP | 4.24 |
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| TPSA | 92.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 601.96 |
| LogP ≤ 5 | 4.24 |
| 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-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane?
The IUPAC name of N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane (CID 142367676) is N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane.
What is the SMILES notation for N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane?
The canonical SMILES for N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane is CC.CC.CC.CCCOCC(N)CC(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC)CC3)C2)CC1.
What is the InChIKey of N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane?
The InChIKey is TWMXRLIMMGGTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N5O4.3C2H6/c1-4-14-35-21-23(28)16-22(2)19-31-7-5-25(6-8-31)36-26-17-24(18-26)29-27(33)20-32-11-9-30(10-12-32)13-15-34-3;3*1-2/h22-26H,4-21,28H2,1-3H3,(H,29,33);3*1-2H3.
What are the key properties of N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane?
N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane has a molecular weight of 601.96 g/mol, XLogP of 4.24, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-amino-2-methyl-5-propoxypentyl)piperidin-4-yl]oxycyclobutyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide;ethane is sourced from PubChem (CID 142367676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).