About 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 123271954) has the molecular formula C24H27N3O4
and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide.
Molecular Properties
| Compound Name | 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide |
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| PubChem CID | 123271954 |
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| Molecular Formula | C24H27N3O4 |
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| Molecular Weight | 421.50 g/mol |
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| Exact Mass | 421.20 |
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| IUPAC Name | 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide |
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| SMILES | Nc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(C=CC(=O)NO)ccc2O3)cc1 |
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| InChI | InChI=1S/C24H27N3O4/c25-19-5-1-17(2-6-19)9-12-27-13-10-24(11-14-27)16-21(28)20-15-18(3-7-22(20)31-24)4-8-23(29)26-30/h1-8,15,30H,9-14,16,25H2,(H,26,29) |
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| InChIKey | OWHPGODSNLCRKK-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 104.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 421.50 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide (CID 123271954) is 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide is Nc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(C=CC(=O)NO)ccc2O3)cc1.
What is the InChIKey of 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is OWHPGODSNLCRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c25-19-5-1-17(2-6-19)9-12-27-13-10-24(11-14-27)16-21(28)20-15-18(3-7-22(20)31-24)4-8-23(29)26-30/h1-8,15,30H,9-14,16,25H2,(H,26,29).
What are the key properties of 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 123271954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).