[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate

C17H15IN2O4 — CID 27877619

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H15IN2O4/c1-19-16(22)11-5-7-14(8-6-11)20-15(21)10-24-17(23)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyKYZAHZKBDSQPHT-UHFFFAOYSA-N
MW438.22 g/mol
LogP2.45
Rot. Bonds5

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate (PubChem CID 27877619) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
PubChem CID27877619
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H15IN2O4/c1-19-16(22)11-5-7-14(8-6-11)20-15(21)10-24-17(23)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyKYZAHZKBDSQPHT-UHFFFAOYSA-N
XLogP2.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017786
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555986
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 34768194
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 17396359
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate (CID 27877619) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate is CNC(=O)c1ccc(NC(=O)COC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate?
The InChIKey is KYZAHZKBDSQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-19-16(22)11-5-7-14(8-6-11)20-15(21)10-24-17(23)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate has a molecular weight of 438.22 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 27877619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).