2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide

C24H35IN4O3 — CID 111419126

About 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide

2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide (PubChem CID 111419126) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
• PubChem CID: 111419126
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
• SMILES: CCNC(=O)COc1cccc(CN/C(=N\C)N(C)CCOc2cc(C)cc(C)c2)c1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-6-26-23(29)17-31-21-9-7-8-20(15-21)16-27-24(25-4)28(5)10-11-30-22-13-18(2)12-19(3)14-22;/h7-9,12-15H,6,10-11,16-17H2,1-5H3,(H,25,27)(H,26,29);1H
• InChIKey: YXXGQEMNWNTSOU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.52
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-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide?

The IUPAC name of 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide (CID 111419126) is 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide is CCNC(=O)COc1cccc(CN/C(=N\C)N(C)CCOc2cc(C)cc(C)c2)c1.I.

What is the InChIKey of 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide?

The InChIKey is YXXGQEMNWNTSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-6-26-23(29)17-31-21-9-7-8-20(15-21)16-27-24(25-4)28(5)10-11-30-22-13-18(2)12-19(3)14-22;/h7-9,12-15H,6,10-11,16-17H2,1-5H3,(H,25,27)(H,26,29);1H.

What are the key properties of 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide?

2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111419126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).