4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide

C17H34IN3O6 — CID 155261158

About 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide

4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide (PubChem CID 155261158) has the molecular formula C17H34IN3O6 and a molecular weight of 503.38 g/mol. Its IUPAC name is 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
• PubChem CID: 155261158
• Molecular Formula: C17H34IN3O6
• Molecular Weight: 503.38 g/mol
• Exact Mass: 503.15
• IUPAC Name: 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
• SMILES: CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCN(C)I
• InChI: InChI=1S/C17H34IN3O6/c1-19-16(22)5-8-24-10-12-26-14-15-27-13-11-25-9-6-20-17(23)4-3-7-21(2)18/h3-15H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: LELRBXVNIHILHD-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.38
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide?

The IUPAC name of 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide (CID 155261158) is 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide.

What is the SMILES notation for 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide?

The canonical SMILES for 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide is CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCN(C)I.

What is the InChIKey of 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide?

The InChIKey is LELRBXVNIHILHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34IN3O6/c1-19-16(22)5-8-24-10-12-26-14-15-27-13-11-25-9-6-20-17(23)4-3-7-21(2)18/h3-15H2,1-2H3,(H,19,22)(H,20,23).

What are the key properties of 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide?

4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide has a molecular weight of 503.38 g/mol, XLogP of 0.37, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 155261158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).