5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

C14H16I3N3O5 — CID 154448235

About 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 154448235) has the molecular formula C14H16I3N3O5 and a molecular weight of 687.01 g/mol. Its IUPAC name is 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 154448235
• Molecular Formula: C14H16I3N3O5
• Molecular Weight: 687.01 g/mol
• Exact Mass: 686.82
• IUPAC Name: 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: COCC(O)CN(C(C)=O)c1c(I)c(C(N)=O)c(I)c(C(N)=O)c1I
• InChI: InChI=1S/C14H16I3N3O5/c1-5(21)20(3-6(22)4-25-2)12-10(16)7(13(18)23)9(15)8(11(12)17)14(19)24/h6,22H,3-4H2,1-2H3,(H2,18,23)(H2,19,24)
• InChIKey: ZYGZXECNSVHYSX-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.01
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 154448235) is 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is COCC(O)CN(C(C)=O)c1c(I)c(C(N)=O)c(I)c(C(N)=O)c1I.

What is the InChIKey of 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is ZYGZXECNSVHYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3N3O5/c1-5(21)20(3-6(22)4-25-2)12-10(16)7(13(18)23)9(15)8(11(12)17)14(19)24/h6,22H,3-4H2,1-2H3,(H2,18,23)(H2,19,24).

What are the key properties of 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 687.01 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 154448235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).