[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate

C17H15IN2O4 — CID 2505523

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C17H15IN2O4/c1-11(21)19-14-6-8-15(9-7-14)20-16(22)10-24-17(23)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyDLJFARLXNWYVJQ-UHFFFAOYSA-N
MW438.22 g/mol
LogP3.05
Rot. Bonds5

About [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate (PubChem CID 2505523) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
PubChem CID2505523
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C17H15IN2O4/c1-11(21)19-14-6-8-15(9-7-14)20-16(22)10-24-17(23)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyDLJFARLXNWYVJQ-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7957923
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275137
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate (CID 2505523) is [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate?
The InChIKey is DLJFARLXNWYVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-11(21)19-14-6-8-15(9-7-14)20-16(22)10-24-17(23)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate has a molecular weight of 438.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate is sourced from PubChem (CID 2505523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).