About tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate
tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 137474414) has the molecular formula C29H39N3O4
and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate |
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| PubChem CID | 137474414 |
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| Molecular Formula | C29H39N3O4 |
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| Molecular Weight | 493.65 g/mol |
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| Exact Mass | 493.29 |
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| IUPAC Name | tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate |
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| SMILES | [H]/N=C/c1c(CC2CCN(C(=O)OC(C)(C)C)CC2)cc(-c2ccc(O)cc2)cc1NC1CCCCO1 |
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| InChI | InChI=1S/C29H39N3O4/c1-29(2,3)36-28(34)32-13-11-20(12-14-32)16-23-17-22(21-7-9-24(33)10-8-21)18-26(25(23)19-30)31-27-6-4-5-15-35-27/h7-10,17-20,27,30-31,33H,4-6,11-16H2,1-3H3/b30-19+ |
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| InChIKey | ZCOJQXWYZPTFNI-NDZAJKAJSA-N |
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| XLogP | 6.18 |
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| TPSA | 94.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.65 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate (CID 137474414) is tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate is [H]/N=C/c1c(CC2CCN(C(=O)OC(C)(C)C)CC2)cc(-c2ccc(O)cc2)cc1NC1CCCCO1.
What is the InChIKey of tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is ZCOJQXWYZPTFNI-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-29(2,3)36-28(34)32-13-11-20(12-14-32)16-23-17-22(21-7-9-24(33)10-8-21)18-26(25(23)19-30)31-27-6-4-5-15-35-27/h7-10,17-20,27,30-31,33H,4-6,11-16H2,1-3H3/b30-19+.
What are the key properties of tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137474414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).