3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide

C12H14I3N3O3 — CID 118516132

IUPAC3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide
SMILESCCONc1c(I)c(NC(C)=O)c(I)c(C(=O)NC)c1I
InChIInChI=1S/C12H14I3N3O3/c1-4-21-18-11-8(14)6(12(20)16-3)7(13)10(9(11)15)17-5(2)19/h18H,4H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyOXHPSQWZXOOHIF-UHFFFAOYSA-N
MW628.97 g/mol
LogP3.18
Rot. Bonds5

About 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide

3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide (PubChem CID 118516132) has the molecular formula C12H14I3N3O3 and a molecular weight of 628.97 g/mol. Its IUPAC name is 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide.

Molecular Properties

Compound Name3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide
PubChem CID118516132
Molecular FormulaC12H14I3N3O3
Molecular Weight628.97 g/mol
Exact Mass628.82
IUPAC Name3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide
SMILESCCONc1c(I)c(NC(C)=O)c(I)c(C(=O)NC)c1I
InChIInChI=1S/C12H14I3N3O3/c1-4-21-18-11-8(14)6(12(20)16-3)7(13)10(9(11)15)17-5(2)19/h18H,4H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyOXHPSQWZXOOHIF-UHFFFAOYSA-N
XLogP3.18
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.97
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid
CID 57110782
diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate
CID 54185975
sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
CID 23662348
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid
CID 57292115
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
CID 170996933
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
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 23362642
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide?
The IUPAC name of 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide (CID 118516132) is 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide.
What is the SMILES notation for 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide?
The canonical SMILES for 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide is CCONc1c(I)c(NC(C)=O)c(I)c(C(=O)NC)c1I.
What is the InChIKey of 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide?
The InChIKey is OXHPSQWZXOOHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14I3N3O3/c1-4-21-18-11-8(14)6(12(20)16-3)7(13)10(9(11)15)17-5(2)19/h18H,4H2,1-3H3,(H,16,20)(H,17,19).
What are the key properties of 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide?
3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide has a molecular weight of 628.97 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide is sourced from PubChem (CID 118516132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).