2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C20H36IN5O2 — CID 111717225

About 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111717225) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
• PubChem CID: 111717225
• Molecular Formula: C20H36IN5O2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
• SMILES: CCOC(CCN/C(=N\C)NCC(=O)N(C)CCc1ccccn1)C(C)C.I
• InChI: InChI=1S/C20H35N5O2.HI/c1-6-27-18(16(2)3)10-13-23-20(21-4)24-15-19(26)25(5)14-11-17-9-7-8-12-22-17;/h7-9,12,16,18H,6,10-11,13-15H2,1-5H3,(H2,21,23,24);1H
• InChIKey: VCNVAHNMAUURBK-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	2.32
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 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111717225) is 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is CCOC(CCN/C(=N\C)NCC(=O)N(C)CCc1ccccn1)C(C)C.I.

What is the InChIKey of 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The InChIKey is VCNVAHNMAUURBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-6-27-18(16(2)3)10-13-23-20(21-4)24-15-19(26)25(5)14-11-17-9-7-8-12-22-17;/h7-9,12,16,18H,6,10-11,13-15H2,1-5H3,(H2,21,23,24);1H.

What are the key properties of 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 2.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111717225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).