methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide

C20H34IN3O5 — CID 111871890

About methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111871890) has the molecular formula C20H34IN3O5 and a molecular weight of 523.41 g/mol. Its IUPAC name is methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
• PubChem CID: 111871890
• Molecular Formula: C20H34IN3O5
• Molecular Weight: 523.41 g/mol
• Exact Mass: 523.15
• IUPAC Name: methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
• SMILES: COCCOCCC/N=C(\NCCC(=O)OC)Nc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C20H33N3O5.HI/c1-16(2)28-18-8-6-17(7-9-18)23-20(22-12-10-19(24)26-4)21-11-5-13-27-15-14-25-3;/h6-9,16H,5,10-15H2,1-4H3,(H2,21,22,23);1H
• InChIKey: XGBVFPAAWUVOQU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 90.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide?

The IUPAC name of methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 111871890) is methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide.

What is the SMILES notation for methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide?

The canonical SMILES for methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide is COCCOCCC/N=C(\NCCC(=O)OC)Nc1ccc(OC(C)C)cc1.I.

What is the InChIKey of methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide?

The InChIKey is XGBVFPAAWUVOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5.HI/c1-16(2)28-18-8-6-17(7-9-18)23-20(22-12-10-19(24)26-4)21-11-5-13-27-15-14-25-3;/h6-9,16H,5,10-15H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide?

methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 523.41 g/mol, XLogP of 3.07, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111871890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).