N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C21H31IN4O3 — CID 111663990

About N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111663990) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111663990
• Molecular Formula: C21H31IN4O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCc1ccc(NC(C)=O)cc1.I
• InChI: InChI=1S/C21H30N4O3.HI/c1-5-22-20(24-14-21(4,27)19-11-6-15(2)28-19)23-13-12-17-7-9-18(10-8-17)25-16(3)26;/h6-11,27H,5,12-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H
• InChIKey: NJXCKSRLGQVVEH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 98.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
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-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111663990) is N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCc1ccc(NC(C)=O)cc1.I.

What is the InChIKey of N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The InChIKey is NJXCKSRLGQVVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-5-22-20(24-14-21(4,27)19-11-6-15(2)28-19)23-13-12-17-7-9-18(10-8-17)25-16(3)26;/h6-11,27H,5,12-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H.

What are the key properties of N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111663990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).