N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide

C13H16INO6 — CID 134973391

IUPACN-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide
SMILESCCCCNC(=O)COc1ccc2c(c1)C(=O)OI2(=O)O
InChIInChI=1S/C13H16INO6/c1-2-3-6-15-12(16)8-20-9-4-5-11-10(7-9)13(17)21-14(11,18)19/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,18,19)
InChIKeyFJEAXAFUQFVHPH-UHFFFAOYSA-N
MW409.18 g/mol
LogP1.53
Rot. Bonds6

About N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide

N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide (PubChem CID 134973391) has the molecular formula C13H16INO6 and a molecular weight of 409.18 g/mol. Its IUPAC name is N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide
PubChem CID134973391
Molecular FormulaC13H16INO6
Molecular Weight409.18 g/mol
Exact Mass409.00
IUPAC NameN-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide
SMILESCCCCNC(=O)COc1ccc2c(c1)C(=O)OI2(=O)O
InChIInChI=1S/C13H16INO6/c1-2-3-6-15-12(16)8-20-9-4-5-11-10(7-9)13(17)21-14(11,18)19/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,18,19)
InChIKeyFJEAXAFUQFVHPH-UHFFFAOYSA-N
XLogP1.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(3-ethoxyphenoxy)acetamide
CID 112977682
N-butyl-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652513
N-butyl-2-(9H-carbazol-2-yloxy)acetamide
CID 7714244
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
2-(3-methoxyphenoxy)-N-pentylacetamide
CID 19204008
5-[2-(butylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82165953
2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
CID 63998462
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
N-butyl-2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetamide
CID 22427225
N-butyl-2-(4-propan-2-ylphenoxy)acetamide
CID 17142930
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide?
The IUPAC name of N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide (CID 134973391) is N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide.
What is the SMILES notation for N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide?
The canonical SMILES for N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide is CCCCNC(=O)COc1ccc2c(c1)C(=O)OI2(=O)O.
What is the InChIKey of N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide?
The InChIKey is FJEAXAFUQFVHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO6/c1-2-3-6-15-12(16)8-20-9-4-5-11-10(7-9)13(17)21-14(11,18)19/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,18,19).
What are the key properties of N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide?
N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide has a molecular weight of 409.18 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(1-hydroxy-1,3-dioxo-1λ5,2-benziodoxol-5-yl)oxy]acetamide is sourced from PubChem (CID 134973391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).