N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C19H30IN7O2 — CID 111700602

About N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111700602) has the molecular formula C19H30IN7O2 and a molecular weight of 515.40 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111700602
• Molecular Formula: C19H30IN7O2
• Molecular Weight: 515.40 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: CCNC(=O)COc1cccc(CN/C(=N/C)NCCn2cnnc2CC)c1.I
• InChI: InChI=1S/C19H29N7O2.HI/c1-4-17-25-24-14-26(17)10-9-22-19(20-3)23-12-15-7-6-8-16(11-15)28-13-18(27)21-5-2;/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,21,27)(H2,20,22,23);1H
• InChIKey: JCUGPSHOGZQGSL-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111700602) is N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(CN/C(=N/C)NCCn2cnnc2CC)c1.I.

What is the InChIKey of N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The InChIKey is JCUGPSHOGZQGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2.HI/c1-4-17-25-24-14-26(17)10-9-22-19(20-3)23-12-15-7-6-8-16(11-15)28-13-18(27)21-5-2;/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,21,27)(H2,20,22,23);1H.

What are the key properties of N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111700602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).