[2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate

C13H12I3N3O5 — CID 142740080

IUPAC[2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(C)c1c(I)c(C(N)=O)c(I)c(C(N)=O)c1I
InChIInChI=1S/C13H12I3N3O5/c1-4(20)24-3-5(21)19(2)11-9(15)6(12(17)22)8(14)7(10(11)16)13(18)23/h3H2,1-2H3,(H2,17,22)(H2,18,23)
InChIKeyIZQBLXJOZVPYQE-UHFFFAOYSA-N
MW670.97 g/mol
LogP1.22
Rot. Bonds5

About [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate

[2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate (PubChem CID 142740080) has the molecular formula C13H12I3N3O5 and a molecular weight of 670.97 g/mol. Its IUPAC name is [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate
PubChem CID142740080
Molecular FormulaC13H12I3N3O5
Molecular Weight670.97 g/mol
Exact Mass670.79
IUPAC Name[2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(C)c1c(I)c(C(N)=O)c(I)c(C(N)=O)c1I
InChIInChI=1S/C13H12I3N3O5/c1-4(20)24-3-5(21)19(2)11-9(15)6(12(17)22)8(14)7(10(11)16)13(18)23/h3H2,1-2H3,(H2,17,22)(H2,18,23)
InChIKeyIZQBLXJOZVPYQE-UHFFFAOYSA-N
XLogP1.22
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.97
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dicarbonochloridoyl-N,2,4,6-tetramethylanilino)-2-oxoethyl] acetate
CID 143801976
[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate
CID 142745415
[2-(4-chloro-N-methylanilino)-2-oxoethyl] acetate
CID 134104348
5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 22364355
5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 154448235
2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride
CID 87853775
1-N,3-N-bis[(2R)-2,3-dihydroxypropyl]-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 76961041
3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide
CID 54197438
2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate
CID 15670626
2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))
CID 42633868
[2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate
CID 137491901
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate?
The IUPAC name of [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate (CID 142740080) is [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate?
The canonical SMILES for [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate is CC(=O)OCC(=O)N(C)c1c(I)c(C(N)=O)c(I)c(C(N)=O)c1I.
What is the InChIKey of [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate?
The InChIKey is IZQBLXJOZVPYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12I3N3O5/c1-4(20)24-3-5(21)19(2)11-9(15)6(12(17)22)8(14)7(10(11)16)13(18)23/h3H2,1-2H3,(H2,17,22)(H2,18,23).
What are the key properties of [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate?
[2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate has a molecular weight of 670.97 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dicarbamoyl-2,4,6-triiodo-N-methylanilino)-2-oxoethyl] acetate is sourced from PubChem (CID 142740080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).