N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide

C14H16I3NO5 — CID 141409901

IUPACN-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide
SMILESCOCC(=O)c1c(I)cc(I)c(C(=O)N(C)CC(O)CO)c1I
InChIInChI=1S/C14H16I3NO5/c1-18(4-7(20)5-19)14(22)12-9(16)3-8(15)11(13(12)17)10(21)6-23-2/h3,7,19-20H,4-6H2,1-2H3
InChIKeyKYGBVKCUSIIHLE-UHFFFAOYSA-N
MW659.00 g/mol
LogP1.75
Rot. Bonds7

About N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide

N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide (PubChem CID 141409901) has the molecular formula C14H16I3NO5 and a molecular weight of 659.00 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide
PubChem CID141409901
Molecular FormulaC14H16I3NO5
Molecular Weight659.00 g/mol
Exact Mass658.82
IUPAC NameN-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide
SMILESCOCC(=O)c1c(I)cc(I)c(C(=O)N(C)CC(O)CO)c1I
InChIInChI=1S/C14H16I3NO5/c1-18(4-7(20)5-19)14(22)12-9(16)3-8(15)11(13(12)17)10(21)6-23-2/h3,7,19-20H,4-6H2,1-2H3
InChIKeyKYGBVKCUSIIHLE-UHFFFAOYSA-N
XLogP1.75
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.00
LogP ≤ 51.75
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

3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
CID 12940863
1-N-[(2R)-2,3-dihydroxypropyl]-3-N-[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
CID 73416620
3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
CID 87574312
3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide
CID 76966590
3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-methylamino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 59413937
5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 160687485
bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid
CID 88739679
bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-(2-carboxyethylselanyl)propanoic acid
CID 88741950
N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide
CID 18429299
3-N-(2,3-dihydroxypropyl)-5-[(2-methoxyacetyl)amino]-3-N-methyl-1-N-propylbenzene-1,3-dicarboxamide
CID 175833090
N-(2,3-dihydroxypropyl)-N-methylcarbamoyl iodide
CID 154525602
N-(2-hydroxy-3-methoxypropyl)-N,2,6-trimethylbenzamide
CID 103769303

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide (CID 141409901) is N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide is COCC(=O)c1c(I)cc(I)c(C(=O)N(C)CC(O)CO)c1I.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide?
The InChIKey is KYGBVKCUSIIHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3NO5/c1-18(4-7(20)5-19)14(22)12-9(16)3-8(15)11(13(12)17)10(21)6-23-2/h3,7,19-20H,4-6H2,1-2H3.
What are the key properties of N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide?
N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide has a molecular weight of 659.00 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide is sourced from PubChem (CID 141409901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).