3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide

C12H12I3N3O3 — CID 15035247

IUPAC3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
SMILESCNC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C12H12I3N3O3/c1-4(19)17-10-7(13)6(12(21)16-3)8(14)11(9(10)15)18-5(2)20/h1-3H3,(H,16,21)(H,17,19)(H,18,20)
InChIKeyCXSBNPNGENRLKP-UHFFFAOYSA-N
MW626.96 g/mol
LogP2.78
Rot. Bonds3

About 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide

3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide (PubChem CID 15035247) has the molecular formula C12H12I3N3O3 and a molecular weight of 626.96 g/mol. Its IUPAC name is 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide.

Molecular Properties

Compound Name3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
PubChem CID15035247
Molecular FormulaC12H12I3N3O3
Molecular Weight626.96 g/mol
Exact Mass626.80
IUPAC Name3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
SMILESCNC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C12H12I3N3O3/c1-4(19)17-10-7(13)6(12(21)16-3)8(14)11(9(10)15)18-5(2)20/h1-3H3,(H,16,21)(H,17,19)(H,18,20)
InChIKeyCXSBNPNGENRLKP-UHFFFAOYSA-N
XLogP2.78
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.96
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide
CID 118516132
sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
CID 23662348
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
CID 170996933
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid
CID 57292115
5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide
CID 22797296
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
CID 29754
N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide
CID 134375378
N-(3-acetamido-5-formyl-2,4,6-triiodophenyl)acetamide
CID 57243531

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide?
The IUPAC name of 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide (CID 15035247) is 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide.
What is the SMILES notation for 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide?
The canonical SMILES for 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide is CNC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.
What is the InChIKey of 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide?
The InChIKey is CXSBNPNGENRLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12I3N3O3/c1-4(19)17-10-7(13)6(12(21)16-3)8(14)11(9(10)15)18-5(2)20/h1-3H3,(H,16,21)(H,17,19)(H,18,20).
What are the key properties of 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide?
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide has a molecular weight of 626.96 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide is sourced from PubChem (CID 15035247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).