About ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 22434999) has the molecular formula C30H33N5O5
and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate |
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| PubChem CID | 22434999 |
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| Molecular Formula | C30H33N5O5 |
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| Molecular Weight | 543.62 g/mol |
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| Exact Mass | 543.25 |
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| IUPAC Name | ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate |
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| SMILES | CCOC(=O)CN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4cccc5ccccc45)cc3)C(=O)O2)CC1 |
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| InChI | InChI=1S/C30H33N5O5/c1-2-39-27(36)20-34-16-14-33(15-17-34)18-24-19-35(30(38)40-24)23-12-10-22(11-13-23)28(31)32-29(37)26-9-5-7-21-6-3-4-8-25(21)26/h3-13,24H,2,14-20H2,1H3,(H2,31,32,37) |
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| InChIKey | KJTZDTXHKBXZDP-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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| TPSA | 117.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.62 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 22434999) is ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4cccc5ccccc45)cc3)C(=O)O2)CC1.
What is the InChIKey of ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is KJTZDTXHKBXZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-2-39-27(36)20-34-16-14-33(15-17-34)18-24-19-35(30(38)40-24)23-12-10-22(11-13-23)28(31)32-29(37)26-9-5-7-21-6-3-4-8-25(21)26/h3-13,24H,2,14-20H2,1H3,(H2,31,32,37).
What are the key properties of ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 543.62 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22434999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).