2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

C21H38IN5O4 — CID 111412165

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

2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111412165) has the molecular formula C21H38IN5O4 and a molecular weight of 551.47 g/mol. Its IUPAC name is 2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
• PubChem CID: 111412165
• Molecular Formula: C21H38IN5O4
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)N1CCN(CC(=O)NCCOC)CC1.I
• InChI: InChI=1S/C21H37N5O4.HI/c1-3-29-15-5-8-23-21(24-9-7-19-6-4-16-30-19)26-13-11-25(12-14-26)18-20(27)22-10-17-28-2;/h4,6,16H,3,5,7-15,17-18H2,1-2H3,(H,22,27)(H,23,24);1H
• InChIKey: RRXIYHLPUCUONP-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	1.19
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'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

The IUPAC name of 2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111412165) is 2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

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

The canonical SMILES for 2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)N1CCN(CC(=O)NCCOC)CC1.I.

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

The InChIKey is RRXIYHLPUCUONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4.HI/c1-3-29-15-5-8-23-21(24-9-7-19-6-4-16-30-19)26-13-11-25(12-14-26)18-20(27)22-10-17-28-2;/h4,6,16H,3,5,7-15,17-18H2,1-2H3,(H,22,27)(H,23,24);1H.

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

2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 1.19, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111412165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).