About fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 176991406) has the molecular formula C28H36FN3O3
and a molecular weight of 481.61 g/mol. Its IUPAC name is fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid |
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| PubChem CID | 176991406 |
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| Molecular Formula | C28H36FN3O3 |
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| Molecular Weight | 481.61 g/mol |
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| Exact Mass | 481.27 |
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| IUPAC Name | fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid |
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| SMILES | COc1ncccc1NCCCNCC(C)c1cccc(C(C)(C)C(=O)O)c1.Fc1ccccc1 |
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| InChI | InChI=1S/C22H31N3O3.C6H5F/c1-16(17-8-5-9-18(14-17)22(2,3)21(26)27)15-23-11-7-13-24-19-10-6-12-25-20(19)28-4;7-6-4-2-1-3-5-6/h5-6,8-10,12,14,16,23-24H,7,11,13,15H2,1-4H3,(H,26,27);1-5H |
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| InChIKey | CCGQNHQBKLURDG-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 83.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 481.61 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid (CID 176991406) is fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid is COc1ncccc1NCCCNCC(C)c1cccc(C(C)(C)C(=O)O)c1.Fc1ccccc1.
What is the InChIKey of fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is CCGQNHQBKLURDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.C6H5F/c1-16(17-8-5-9-18(14-17)22(2,3)21(26)27)15-23-11-7-13-24-19-10-6-12-25-20(19)28-4;7-6-4-2-1-3-5-6/h5-6,8-10,12,14,16,23-24H,7,11,13,15H2,1-4H3,(H,26,27);1-5H.
What are the key properties of fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid?
fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 481.61 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 176991406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).