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

C22H38IN5O2 — CID 111568142

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

N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111568142) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111568142
• Molecular Formula: C22H38IN5O2
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: CCNC(=O)COc1cccc(CN/C(=N/C)NCCN2CCCCC2CC)c1.I
• InChI: InChI=1S/C22H37N5O2.HI/c1-4-19-10-6-7-13-27(19)14-12-25-22(23-3)26-16-18-9-8-11-20(15-18)29-17-21(28)24-5-2;/h8-9,11,15,19H,4-7,10,12-14,16-17H2,1-3H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: YRGJUBKVISMPSK-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
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 N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111568142) is N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

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

The canonical SMILES for N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(CN/C(=N/C)NCCN2CCCCC2CC)c1.I.

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

The InChIKey is YRGJUBKVISMPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-4-19-10-6-7-13-27(19)14-12-25-22(23-3)26-16-18-9-8-11-20(15-18)29-17-21(28)24-5-2;/h8-9,11,15,19H,4-7,10,12-14,16-17H2,1-3H3,(H,24,28)(H2,23,25,26);1H.

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

N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111568142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).