2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

C20H34IN5O4 — CID 111412096

About 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111412096) has the molecular formula C20H34IN5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
• PubChem CID: 111412096
• Molecular Formula: C20H34IN5O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.17
• IUPAC Name: 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCN(CC(=O)NCCOC)CC1.I
• InChI: InChI=1S/C20H33N5O4.HI/c1-4-21-20(23-14-16-5-6-18(29-3)17(26)13-16)25-10-8-24(9-11-25)15-19(27)22-7-12-28-2;/h5-6,13,26H,4,7-12,14-15H2,1-3H3,(H,21,23)(H,22,27);1H
• InChIKey: GRODDDOVNOEWHA-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 98.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
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 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

The IUPAC name of 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111412096) is 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCN(CC(=O)NCCOC)CC1.I.

What is the InChIKey of 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

The InChIKey is GRODDDOVNOEWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4.HI/c1-4-21-20(23-14-16-5-6-18(29-3)17(26)13-16)25-10-8-24(9-11-25)15-19(27)22-7-12-28-2;/h5-6,13,26H,4,7-12,14-15H2,1-3H3,(H,21,23)(H,22,27);1H.

What are the key properties of 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111412096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).