[[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate

C26H30N2O5 — CID 4714260

About [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate

[[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate (PubChem CID 4714260) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
• PubChem CID: 4714260
• Molecular Formula: C26H30N2O5
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.22
• IUPAC Name: [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)ON=C2CC3(C(=O)Nc4cccc(OC)c4)CCC2(C)C3(C)C)cc1
• InChI: InChI=1S/C26H30N2O5/c1-24(2)25(3)13-14-26(24,23(30)27-18-7-6-8-20(15-18)32-5)16-21(25)28-33-22(29)17-9-11-19(31-4)12-10-17/h6-12,15H,13-14,16H2,1-5H3,(H,27,30)
• InChIKey: SJQJMTADYGAEFB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?

The IUPAC name of [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate (CID 4714260) is [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate.

What is the SMILES notation for [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?

The canonical SMILES for [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2CC3(C(=O)Nc4cccc(OC)c4)CCC2(C)C3(C)C)cc1.

What is the InChIKey of [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?

The InChIKey is SJQJMTADYGAEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-24(2)25(3)13-14-26(24,23(30)27-18-7-6-8-20(15-18)32-5)16-21(25)28-33-22(29)17-9-11-19(31-4)12-10-17/h6-12,15H,13-14,16H2,1-5H3,(H,27,30).

What are the key properties of [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?

[[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate has a molecular weight of 450.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate is sourced from PubChem (CID 4714260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).