About 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (PubChem CID 18693909) has the molecular formula C23H25FN4O3
and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid |
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| PubChem CID | 18693909 |
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| Molecular Formula | C23H25FN4O3 |
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| Molecular Weight | 424.48 g/mol |
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| Exact Mass | 424.19 |
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| IUPAC Name | 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid |
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| SMILES | CC(c1ccc(-c2ccccc2)c(F)c1)c1onc(C/N=C(\N)N(C)C)c1CC(=O)O |
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| InChI | InChI=1S/C23H25FN4O3/c1-14(16-9-10-17(19(24)11-16)15-7-5-4-6-8-15)22-18(12-21(29)30)20(27-31-22)13-26-23(25)28(2)3/h4-11,14H,12-13H2,1-3H3,(H2,25,26)(H,29,30) |
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| InChIKey | GIJYKTUQLLPBHR-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 104.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 424.48 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (CID 18693909) is 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1onc(C/N=C(\N)N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The InChIKey is GIJYKTUQLLPBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-14(16-9-10-17(19(24)11-16)15-7-5-4-6-8-15)22-18(12-21(29)30)20(27-31-22)13-26-23(25)28(2)3/h4-11,14H,12-13H2,1-3H3,(H2,25,26)(H,29,30).
What are the key properties of 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 18693909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).