3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide

C12H13I3N2O4 — CID 57007599

IUPAC3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
SMILESCC(=O)Nc1c(I)cc(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C12H13I3N2O4/c1-5(20)16-11-8(14)2-7(13)9(10(11)15)12(21)17-6(3-18)4-19/h2,6,18-19H,3-4H2,1H3,(H,16,20)(H,17,21)
InChIKeyOLRKNGRXUGUZIJ-UHFFFAOYSA-N
MW629.96 g/mol
LogP1.54
Rot. Bonds5

About 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide

3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide (PubChem CID 57007599) has the molecular formula C12H13I3N2O4 and a molecular weight of 629.96 g/mol. Its IUPAC name is 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
PubChem CID57007599
Molecular FormulaC12H13I3N2O4
Molecular Weight629.96 g/mol
Exact Mass629.80
IUPAC Name3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
SMILESCC(=O)Nc1c(I)cc(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C12H13I3N2O4/c1-5(20)16-11-8(14)2-7(13)9(10(11)15)12(21)17-6(3-18)4-19/h2,6,18-19H,3-4H2,1H3,(H,16,20)(H,17,21)
InChIKeyOLRKNGRXUGUZIJ-UHFFFAOYSA-N
XLogP1.54
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.96
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
CID 153287362
3-acetamido-2,4,6-triiodobenzoate
CID 4611060
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide
CID 118517212
(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid
CID 118352769
3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 146606065
2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide
CID 171382110
N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide
CID 88756726
sodium 2,4,6-triiodo-3-(propanoylamino)benzoate
CID 24835226
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid
CID 129373346
N-[3-[3-(3-acetamido-N-acetyl-2,4,6-triiodoanilino)propyl-acetylamino]-2,4,6-triiodophenyl]acetamide
CID 88683769

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide?
The IUPAC name of 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide (CID 57007599) is 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide.
What is the SMILES notation for 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide?
The canonical SMILES for 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide is CC(=O)Nc1c(I)cc(I)c(C(=O)NC(CO)CO)c1I.
What is the InChIKey of 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide?
The InChIKey is OLRKNGRXUGUZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I3N2O4/c1-5(20)16-11-8(14)2-7(13)9(10(11)15)12(21)17-6(3-18)4-19/h2,6,18-19H,3-4H2,1H3,(H,16,20)(H,17,21).
What are the key properties of 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide?
3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide has a molecular weight of 629.96 g/mol, XLogP of 1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 57007599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).