About 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 68516978) has the molecular formula C29H39ClN2O5
and a molecular weight of 531.09 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.
Molecular Properties
| Compound Name | 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide |
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| PubChem CID | 68516978 |
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| Molecular Formula | C29H39ClN2O5 |
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| Molecular Weight | 531.09 g/mol |
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| Exact Mass | 530.25 |
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| IUPAC Name | 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide |
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| SMILES | COCCCc1cc(CN(C(=O)C2CNCCC2(O)c2cccc(Cl)c2)C2CC2)cc(OCCOC)c1 |
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| InChI | InChI=1S/C29H39ClN2O5/c1-35-12-4-5-21-15-22(17-26(16-21)37-14-13-36-2)20-32(25-8-9-25)28(33)27-19-31-11-10-29(27,34)23-6-3-7-24(30)18-23/h3,6-7,15-18,25,27,31,34H,4-5,8-14,19-20H2,1-2H3 |
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| InChIKey | FRQZZZMNFZPPFC-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 80.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.09 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (CID 68516978) is 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)C2CNCCC2(O)c2cccc(Cl)c2)C2CC2)cc(OCCOC)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is FRQZZZMNFZPPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O5/c1-35-12-4-5-21-15-22(17-26(16-21)37-14-13-36-2)20-32(25-8-9-25)28(33)27-19-31-11-10-29(27,34)23-6-3-7-24(30)18-23/h3,6-7,15-18,25,27,31,34H,4-5,8-14,19-20H2,1-2H3.
What are the key properties of 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 531.09 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 68516978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).