[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate

C13H16INO3 — CID 23939818

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C13H16INO3/c1-13(2,3)12(17)18-8-11(16)15-10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyRVLDVQIBHVANDU-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.82
Rot. Bonds3

About [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate

[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 23939818) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID23939818
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C13H16INO3/c1-13(2,3)12(17)18-8-11(16)15-10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyRVLDVQIBHVANDU-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.82
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

[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014515
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 23796368
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2410507
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2,2-dimethylpropanoate
CID 7686879
4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid
CID 43214190
2-chloro-N-(3-iodophenyl)acetamide
CID 2342100
[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548746
2-anilino-N-(3-iodophenyl)acetamide
CID 47107105
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611431

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate (CID 23939818) is [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(=O)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is RVLDVQIBHVANDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-13(2,3)12(17)18-8-11(16)15-10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate?
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 361.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 23939818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).