1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

C22H35IN4O3 — CID 111354267

About 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111354267) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111354267
• Molecular Formula: C22H35IN4O3
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCCc1ccco1.I
• InChI: InChI=1S/C22H34N4O3.HI/c1-4-23-22(24-11-10-20-9-6-14-28-20)25-18-19-7-5-8-21(17-19)29-16-13-26(2)12-15-27-3;/h5-9,14,17H,4,10-13,15-16,18H2,1-3H3,(H2,23,24,25);1H
• InChIKey: NBAOSYWRRXEQRV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (CID 111354267) is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCCc1ccco1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is NBAOSYWRRXEQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-4-23-22(24-11-10-20-9-6-14-28-20)25-18-19-7-5-8-21(17-19)29-16-13-26(2)12-15-27-3;/h5-9,14,17H,4,10-13,15-16,18H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 3.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111354267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).