[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate

C25H28N2O3 — CID 4714768

About [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate

[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate (PubChem CID 4714768) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate.

Molecular Properties

• Compound Name: [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
• PubChem CID: 4714768
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
• SMILES: Cc1ccc(NC(=O)C23CCC(C)(C(=NOC(=O)c4ccccc4)C2)C3(C)C)cc1
• InChI: InChI=1S/C25H28N2O3/c1-17-10-12-19(13-11-17)26-22(29)25-15-14-24(4,23(25,2)3)20(16-25)27-30-21(28)18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3,(H,26,29)
• InChIKey: HGGPVYXABPBCQS-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?

The IUPAC name of [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate (CID 4714768) is [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate.

What is the SMILES notation for [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?

The canonical SMILES for [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate is Cc1ccc(NC(=O)C23CCC(C)(C(=NOC(=O)c4ccccc4)C2)C3(C)C)cc1.

What is the InChIKey of [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?

The InChIKey is HGGPVYXABPBCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17-10-12-19(13-11-17)26-22(29)25-15-14-24(4,23(25,2)3)20(16-25)27-30-21(28)18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3,(H,26,29).

What are the key properties of [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?

[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate has a molecular weight of 404.51 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate is sourced from PubChem (CID 4714768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).