About 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (PubChem CID 86619374) has the molecular formula C29H25ClN6O2
and a molecular weight of 525.01 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.
Molecular Properties
| Compound Name | 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide |
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| PubChem CID | 86619374 |
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| Molecular Formula | C29H25ClN6O2 |
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| Molecular Weight | 525.01 g/mol |
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| Exact Mass | 524.17 |
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| IUPAC Name | 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide |
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| SMILES | Cc1ccccc1/N=C(\NC#N)N1CCN(c2c(Nc3ccc(Cl)cc3)c(=O)c2=O)C(c2ccccc2)C1 |
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| InChI | InChI=1S/C29H25ClN6O2/c1-19-7-5-6-10-23(19)34-29(32-18-31)35-15-16-36(24(17-35)20-8-3-2-4-9-20)26-25(27(37)28(26)38)33-22-13-11-21(30)12-14-22/h2-14,24,33H,15-17H2,1H3,(H,32,34) |
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| InChIKey | OIIDMLGUTHRAOQ-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 100.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.01 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The IUPAC name of 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (CID 86619374) is 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(c2c(Nc3ccc(Cl)cc3)c(=O)c2=O)C(c2ccccc2)C1.
What is the InChIKey of 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The InChIKey is OIIDMLGUTHRAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c1-19-7-5-6-10-23(19)34-29(32-18-31)35-15-16-36(24(17-35)20-8-3-2-4-9-20)26-25(27(37)28(26)38)33-22-13-11-21(30)12-14-22/h2-14,24,33H,15-17H2,1H3,(H,32,34).
What are the key properties of 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide has a molecular weight of 525.01 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 86619374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).