N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C₁₃H₂₉IN₄O₃S — CID 111941788

About N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111941788) has the molecular formula C₁₃H₂₉IN₄O₃S and a molecular weight of 448.37 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111941788
• Molecular Formula: C₁₃H₂₉IN₄O₃S
• Molecular Weight: 448.37 g/mol
• Exact Mass: 448.10
• IUPAC Name: N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\CCS(C)(=O)=O)NCCC(=O)N(CC)CC.I
• InChI: InChI=1S/C13H28N4O3S.HI/c1-5-14-13(16-10-11-21(4,19)20)15-9-8-12(18)17(6-2)7-3;/h5-11H2,1-4H3,(H2,14,15,16);1H
• InChIKey: GBHCTFXAJMOHHC-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.37
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111941788) is N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)NCCC(=O)N(CC)CC.I.

What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is GBHCTFXAJMOHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S.HI/c1-5-14-13(16-10-11-21(4,19)20)15-9-8-12(18)17(6-2)7-3;/h5-11H2,1-4H3,(H2,14,15,16);1H.

What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111941788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111941788 — identifiers, structure, computed properties (public domain)

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