ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate

C13H16INO3 — CID 9088231

IUPACethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C)c(I)c1
InChIInChI=1S/C13H16INO3/c1-3-18-13(17)7-6-12(16)15-10-5-4-9(2)11(14)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyBPMXDGCUSXTEMO-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.88
Rot. Bonds5

About ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate

ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate (PubChem CID 9088231) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
PubChem CID9088231
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Nameethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C)c(I)c1
InChIInChI=1S/C13H16INO3/c1-3-18-13(17)7-6-12(16)15-10-5-4-9(2)11(14)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyBPMXDGCUSXTEMO-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-iodo-4-methylphenyl)-3-sulfanylpropanamide
CID 130498316
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
ethyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 78910863
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate (CID 9088231) is ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(C)c(I)c1.
What is the InChIKey of ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate?
The InChIKey is BPMXDGCUSXTEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-3-18-13(17)7-6-12(16)15-10-5-4-9(2)11(14)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate?
ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate has a molecular weight of 361.18 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 9088231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).