About 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide
4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide (PubChem CID 70083211) has the molecular formula C25H31FN6O
and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide.
Molecular Properties
| Compound Name | 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide |
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| PubChem CID | 70083211 |
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| Molecular Formula | C25H31FN6O |
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| Molecular Weight | 450.56 g/mol |
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| Exact Mass | 450.25 |
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| IUPAC Name | 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide |
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| SMILES | NCCN1CCN(/C(N)=N/Cc2cc(CCc3ccc(-c4ccccc4)c(F)c3)no2)CC1 |
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| InChI | InChI=1S/C25H31FN6O/c26-24-16-19(7-9-23(24)20-4-2-1-3-5-20)6-8-21-17-22(33-30-21)18-29-25(28)32-14-12-31(11-10-27)13-15-32/h1-5,7,9,16-17H,6,8,10-15,18,27H2,(H2,28,29) |
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| InChIKey | HWSZNDPOFNWQBR-UHFFFAOYSA-N |
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| XLogP | 2.66 |
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| TPSA | 96.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 450.56 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide (CID 70083211) is 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide is NCCN1CCN(/C(N)=N/Cc2cc(CCc3ccc(-c4ccccc4)c(F)c3)no2)CC1.
What is the InChIKey of 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is HWSZNDPOFNWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c26-24-16-19(7-9-23(24)20-4-2-1-3-5-20)6-8-21-17-22(33-30-21)18-29-25(28)32-14-12-31(11-10-27)13-15-32/h1-5,7,9,16-17H,6,8,10-15,18,27H2,(H2,28,29).
What are the key properties of 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide?
4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 450.56 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70083211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).