About tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate (PubChem CID 68526405) has the molecular formula C25H46N4O6
and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate |
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| PubChem CID | 68526405 |
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| Molecular Formula | C25H46N4O6 |
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| Molecular Weight | 498.67 g/mol |
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| Exact Mass | 498.34 |
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| IUPAC Name | tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate |
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| SMILES | CN1CCC(CCCN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1 |
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| InChI | InChI=1S/C25H46N4O6/c1-23(2,3)33-20(30)26-19(27-21(31)34-24(4,5)6)29(22(32)35-25(7,8)9)15-11-12-18-13-16-28(10)17-14-18/h18H,11-17H2,1-10H3,(H,26,27,30,31) |
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| InChIKey | HCLKADIFHVYKOQ-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 109.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 498.67 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate (CID 68526405) is tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate is CN1CCC(CCCN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate?
The InChIKey is HCLKADIFHVYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O6/c1-23(2,3)33-20(30)26-19(27-21(31)34-24(4,5)6)29(22(32)35-25(7,8)9)15-11-12-18-13-16-28(10)17-14-18/h18H,11-17H2,1-10H3,(H,26,27,30,31).
What are the key properties of tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate?
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate has a molecular weight of 498.67 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate is sourced from PubChem (CID 68526405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).