About [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate
[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate (PubChem CID 6735875) has the molecular formula C34H43N3O5
and a molecular weight of 573.73 g/mol. Its IUPAC name is [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate |
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| PubChem CID | 6735875 |
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| Molecular Formula | C34H43N3O5 |
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| Molecular Weight | 573.73 g/mol |
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| Exact Mass | 573.32 |
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| IUPAC Name | [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate |
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| SMILES | COc1ccc(N2CCN(C(=O)OCC3CCCN(Cc4ccc(OC)c(OCc5ccccc5)c4)C3)CC2C)cc1 |
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| InChI | InChI=1S/C34H43N3O5/c1-26-21-36(18-19-37(26)30-12-14-31(39-2)15-13-30)34(38)42-25-29-10-7-17-35(23-29)22-28-11-16-32(40-3)33(20-28)41-24-27-8-5-4-6-9-27/h4-6,8-9,11-16,20,26,29H,7,10,17-19,21-25H2,1-3H3 |
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| InChIKey | WJFVSUWSEYBGEA-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 63.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.73 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate (CID 6735875) is [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OCC3CCCN(Cc4ccc(OC)c(OCc5ccccc5)c4)C3)CC2C)cc1.
What is the InChIKey of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is WJFVSUWSEYBGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-26-21-36(18-19-37(26)30-12-14-31(39-2)15-13-30)34(38)42-25-29-10-7-17-35(23-29)22-28-11-16-32(40-3)33(20-28)41-24-27-8-5-4-6-9-27/h4-6,8-9,11-16,20,26,29H,7,10,17-19,21-25H2,1-3H3.
What are the key properties of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate?
[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 573.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 6735875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).