4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

C29H25ClN6O2 — CID 86619374

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
• PubChem CID: 86619374
• Molecular Formula: C29H25ClN6O2
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.17
• IUPAC Name: 4-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
• SMILES: Cc1ccccc1/N=C(\NC#N)N1CCN(c2c(Nc3ccc(Cl)cc3)c(=O)c2=O)C(c2ccccc2)C1
• 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)
• InChIKey: OIIDMLGUTHRAOQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 100.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).