About N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 59690100) has the molecular formula C29H31ClN6O
and a molecular weight of 515.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
Molecular Properties
| Compound Name | N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide |
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| PubChem CID | 59690100 |
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| Molecular Formula | C29H31ClN6O |
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| Molecular Weight | 515.06 g/mol |
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| Exact Mass | 514.22 |
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| IUPAC Name | N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide |
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| SMILES | N#CN/C(=N\CCCCc1ccccc1)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1 |
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| InChI | InChI=1S/C29H31ClN6O/c30-25-14-16-26(17-15-25)34-29(37)36-20-19-35(21-27(36)24-12-5-2-6-13-24)28(33-22-31)32-18-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,12-17,27H,7-8,11,18-21H2,(H,32,33)(H,34,37) |
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| InChIKey | OKVUFMHJUUYXEU-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 83.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.06 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (CID 59690100) is N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is N#CN/C(=N\CCCCc1ccccc1)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is OKVUFMHJUUYXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O/c30-25-14-16-26(17-15-25)34-29(37)36-20-19-35(21-27(36)24-12-5-2-6-13-24)28(33-22-31)32-18-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,12-17,27H,7-8,11,18-21H2,(H,32,33)(H,34,37).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 515.06 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59690100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).