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

C13H14I3N3O3 — CID 15035252

IUPAC3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(C)C)c1I
InChIInChI=1S/C13H14I3N3O3/c1-5(20)17-11-8(14)7(13(22)19(3)4)9(15)12(10(11)16)18-6(2)21/h1-4H3,(H,17,20)(H,18,21)
InChIKeyGLPVFTWCEVPIHK-UHFFFAOYSA-N
MW640.98 g/mol
LogP3.12
Rot. Bonds3

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

3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide (PubChem CID 15035252) has the molecular formula C13H14I3N3O3 and a molecular weight of 640.98 g/mol. Its IUPAC name is 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
PubChem CID15035252
Molecular FormulaC13H14I3N3O3
Molecular Weight640.98 g/mol
Exact Mass640.82
IUPAC Name3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(C)C)c1I
InChIInChI=1S/C13H14I3N3O3/c1-5(20)17-11-8(14)7(13(22)19(3)4)9(15)12(10(11)16)18-6(2)21/h1-4H3,(H,17,20)(H,18,21)
InChIKeyGLPVFTWCEVPIHK-UHFFFAOYSA-N
XLogP3.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.98
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid
CID 23355822
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
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 23362642
sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
CID 23695979
N-(3,5-diamino-2,4,6-triiodophenyl)acetamide
CID 88683947
2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
CID 12797212

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide?
The IUPAC name of 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide (CID 15035252) is 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide.
What is the SMILES notation for 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide?
The canonical SMILES for 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(C)C)c1I.
What is the InChIKey of 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide?
The InChIKey is GLPVFTWCEVPIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3N3O3/c1-5(20)17-11-8(14)7(13(22)19(3)4)9(15)12(10(11)16)18-6(2)21/h1-4H3,(H,17,20)(H,18,21).
What are the key properties of 3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide?
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide has a molecular weight of 640.98 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 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,N-dimethylbenzamide is sourced from PubChem (CID 15035252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).