2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

C21H36IN5O4 — CID 111659936

About 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111659936) has the molecular formula C21H36IN5O4 and a molecular weight of 549.45 g/mol. Its IUPAC name is 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
• PubChem CID: 111659936
• Molecular Formula: C21H36IN5O4
• Molecular Weight: 549.45 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
• SMILES: COCCNC(=O)CN1CCN(/C(=N/CC2CCCO2)NCCc2ccco2)CC1.I
• InChI: InChI=1S/C21H35N5O4.HI/c1-28-15-8-22-20(27)17-25-9-11-26(12-10-25)21(24-16-19-5-3-14-30-19)23-7-6-18-4-2-13-29-18;/h2,4,13,19H,3,5-12,14-17H2,1H3,(H,22,27)(H,23,24);1H
• InChIKey: RFXTVZAJPZGQMZ-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
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-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

The IUPAC name of 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111659936) is 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is COCCNC(=O)CN1CCN(/C(=N/CC2CCCO2)NCCc2ccco2)CC1.I.

What is the InChIKey of 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

The InChIKey is RFXTVZAJPZGQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O4.HI/c1-28-15-8-22-20(27)17-25-9-11-26(12-10-25)21(24-16-19-5-3-14-30-19)23-7-6-18-4-2-13-29-18;/h2,4,13,19H,3,5-12,14-17H2,1H3,(H,22,27)(H,23,24);1H.

What are the key properties of 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 549.45 g/mol, XLogP of 0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111659936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).