1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C25H33IN4O2 — CID 111774175

About 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111774175) has the molecular formula C25H33IN4O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111774175
• Molecular Formula: C25H33IN4O2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.16
• IUPAC Name: 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1CN(C)Cc1ccco1.I
• InChI: InChI=1S/C25H32N4O2.HI/c1-4-26-25(27-16-20-9-7-12-23(15-20)30-3)28-17-21-10-5-6-11-22(21)18-29(2)19-24-13-8-14-31-24;/h5-15H,4,16-19H2,1-3H3,(H2,26,27,28);1H
• InChIKey: WVDSYZGCJOQMIM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
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 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111774175) is 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1CN(C)Cc1ccco1.I.

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

The InChIKey is WVDSYZGCJOQMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.HI/c1-4-26-25(27-16-20-9-7-12-23(15-20)30-3)28-17-21-10-5-6-11-22(21)18-29(2)19-24-13-8-14-31-24;/h5-15H,4,16-19H2,1-3H3,(H2,26,27,28);1H.

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

1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111774175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).