Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

C₁₅H₃₂IN₃O₃ — CID 111711118

About Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111711118) has the molecular formula C₁₅H₃₂IN₃O₃ and a molecular weight of 429.34 g/mol. Its IUPAC name is methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

• Compound Name: Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
• PubChem CID: 111711118
• Molecular Formula: C₁₅H₃₂IN₃O₃
• Molecular Weight: 429.34 g/mol
• Exact Mass: 429.15
• IUPAC Name: methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
• SMILES: C/N=C(\NCCCCC(=O)OC)NCC(OC)C(C)(C)C.I
• InChI: InChI=1S/C15H31N3O3.HI/c1-15(2,3)12(20-5)11-18-14(16-4)17-10-8-7-9-13(19)21-6;/h12H,7-11H2,1-6H3,(H2,16,17,18);1H
• InChIKey: HLSHRSJDACUWNK-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.34
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?

The IUPAC name of Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111711118) is methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.

What is the SMILES notation for Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?

The canonical SMILES for Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCC(OC)C(C)(C)C.I.

What is the InChIKey of Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?

The InChIKey is HLSHRSJDACUWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3.HI/c1-15(2,3)12(20-5)11-18-14(16-4)17-10-8-7-9-13(19)21-6;/h12H,7-11H2,1-6H3,(H2,16,17,18);1H.

What are the key properties of Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?

Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 429.34 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111711118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111711118 — identifiers, structure, computed properties (public domain)

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