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

C23H21IN2O3 — CID 23857693

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(I)cc3)c2C1
InChIInChI=1S/C23H21IN2O3/c1-14-6-11-20-18(12-14)22(17-4-2-3-5-19(17)26-20)23(28)29-13-21(27)25-16-9-7-15(24)8-10-16/h2-5,7-10,14H,6,11-13H2,1H3,(H,25,27)
InChIKeyQSCYTXLSKTYNOU-UHFFFAOYSA-N
MW500.34 g/mol
LogP4.76
Rot. Bonds4

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

[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23857693) has the molecular formula C23H21IN2O3 and a molecular weight of 500.34 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23857693
Molecular FormulaC23H21IN2O3
Molecular Weight500.34 g/mol
Exact Mass500.06
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(I)cc3)c2C1
InChIInChI=1S/C23H21IN2O3/c1-14-6-11-20-18(12-14)22(17-4-2-3-5-19(17)26-20)23(28)29-13-21(27)25-16-9-7-15(24)8-10-16/h2-5,7-10,14H,6,11-13H2,1H3,(H,25,27)
InChIKeyQSCYTXLSKTYNOU-UHFFFAOYSA-N
XLogP4.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2395409
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533517
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23740560
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139142
[2-oxo-2-(quinolin-3-ylamino)ethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23997431
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599591
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913791
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
[2-(2-cyanoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3482518
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2696059

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23857693) is [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(I)cc3)c2C1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is QSCYTXLSKTYNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN2O3/c1-14-6-11-20-18(12-14)22(17-4-2-3-5-19(17)26-20)23(28)29-13-21(27)25-16-9-7-15(24)8-10-16/h2-5,7-10,14H,6,11-13H2,1H3,(H,25,27).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 500.34 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23857693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).