[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

C28H31IN2O3 — CID 23882177

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23882177) has the molecular formula C28H31IN2O3 and a molecular weight of 570.47 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
• PubChem CID: 23882177
• Molecular Formula: C28H31IN2O3
• Molecular Weight: 570.47 g/mol
• Exact Mass: 570.14
• IUPAC Name: [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
• SMILES: CCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(I)cc3C)c2C1
• InChI: InChI=1S/C28H31IN2O3/c1-5-28(3,4)18-10-12-24-21(15-18)26(20-8-6-7-9-23(20)30-24)27(33)34-16-25(32)31-22-13-11-19(29)14-17(22)2/h6-9,11,13-14,18H,5,10,12,15-16H2,1-4H3,(H,31,32)
• InChIKey: CKBNBRSENWQPIR-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23882177) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.

What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is CCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(I)cc3C)c2C1.

What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The InChIKey is CKBNBRSENWQPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31IN2O3/c1-5-28(3,4)18-10-12-24-21(15-18)26(20-8-6-7-9-23(20)30-24)27(33)34-16-25(32)31-22-13-11-19(29)14-17(22)2/h6-9,11,13-14,18H,5,10,12,15-16H2,1-4H3,(H,31,32).

What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 570.47 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23882177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).