About tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69329291) has the molecular formula C22H35FN4O4
and a molecular weight of 438.54 g/mol. Its IUPAC name is tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate |
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| PubChem CID | 69329291 |
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| Molecular Formula | C22H35FN4O4 |
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| Molecular Weight | 438.54 g/mol |
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| Exact Mass | 438.26 |
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| IUPAC Name | tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N/C(=N\CCCCN)N(Cc1ccc(F)cc1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C22H35FN4O4/c1-21(2,3)30-19(28)26-18(25-14-8-7-13-24)27(20(29)31-22(4,5)6)15-16-9-11-17(23)12-10-16/h9-12H,7-8,13-15,24H2,1-6H3,(H,25,26,28) |
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| InChIKey | DSHFPKCUMYEIEY-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 106.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 438.54 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate (CID 69329291) is tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N/C(=N\CCCCN)N(Cc1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is DSHFPKCUMYEIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O4/c1-21(2,3)30-19(28)26-18(25-14-8-7-13-24)27(20(29)31-22(4,5)6)15-16-9-11-17(23)12-10-16/h9-12H,7-8,13-15,24H2,1-6H3,(H,25,26,28).
What are the key properties of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 438.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69329291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).