[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C26H27IN2O3 — CID 23969723

IUPAC[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3I)c2C1
InChIInChI=1S/C26H27IN2O3/c1-26(2,3)16-12-13-21-18(14-16)24(17-8-4-6-10-20(17)28-21)25(31)32-15-23(30)29-22-11-7-5-9-19(22)27/h4-11,16H,12-15H2,1-3H3,(H,29,30)
InChIKeyYTEGDQICXUUKIU-UHFFFAOYSA-N
MW542.42 g/mol
LogP5.79
Rot. Bonds4

About [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23969723) has the molecular formula C26H27IN2O3 and a molecular weight of 542.42 g/mol. Its IUPAC name is [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23969723
Molecular FormulaC26H27IN2O3
Molecular Weight542.42 g/mol
Exact Mass542.11
IUPAC Name[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3I)c2C1
InChIInChI=1S/C26H27IN2O3/c1-26(2,3)16-12-13-21-18(14-16)24(17-8-4-6-10-20(17)28-21)25(31)32-15-23(30)29-22-11-7-5-9-19(22)27/h4-11,16H,12-15H2,1-3H3,(H,29,30)
InChIKeyYTEGDQICXUUKIU-UHFFFAOYSA-N
XLogP5.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(carbamoylamino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2691062
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 41167109
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2409887
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857968
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839961
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839977
[2-(cyclooctylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3898235
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7872571
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3958326
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 32699231
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23881714

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23969723) is [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3I)c2C1.
What is the InChIKey of [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is YTEGDQICXUUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN2O3/c1-26(2,3)16-12-13-21-18(14-16)24(17-8-4-6-10-20(17)28-21)25(31)32-15-23(30)29-22-11-7-5-9-19(22)27/h4-11,16H,12-15H2,1-3H3,(H,29,30).
What are the key properties of [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 542.42 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23969723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).