About N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide
N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide (PubChem CID 150128776) has the molecular formula C28H37FN4O5
and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide |
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| PubChem CID | 150128776 |
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| Molecular Formula | C28H37FN4O5 |
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| Molecular Weight | 528.63 g/mol |
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| Exact Mass | 528.27 |
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| IUPAC Name | N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide |
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| SMILES | [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(NC(C)=O)c(OCCCCN)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C28H37FN4O5/c1-16(34)32-20-12-17(11-19(28(2,3)4)25(20)38-10-8-7-9-30)21(35)15-33-14-18-13-22(36-5)26(37-6)24(29)23(18)27(33)31/h11-13,31H,7-10,14-15,30H2,1-6H3,(H,32,34)/b31-27- |
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| InChIKey | QIUVGJUQOZOBRW-QVTSOHHYSA-N |
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| XLogP | 4.24 |
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| TPSA | 126.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.63 |
| LogP ≤ 5 | 4.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide?
The IUPAC name of N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide (CID 150128776) is N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide.
What is the SMILES notation for N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide?
The canonical SMILES for N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(NC(C)=O)c(OCCCCN)c(C(C)(C)C)c1.
What is the InChIKey of N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide?
The InChIKey is QIUVGJUQOZOBRW-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H37FN4O5/c1-16(34)32-20-12-17(11-19(28(2,3)4)25(20)38-10-8-7-9-30)21(35)15-33-14-18-13-22(36-5)26(37-6)24(29)23(18)27(33)31/h11-13,31H,7-10,14-15,30H2,1-6H3,(H,32,34)/b31-27-.
What are the key properties of N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide?
N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide has a molecular weight of 528.63 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminobutoxy)-3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]acetamide is sourced from PubChem (CID 150128776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).