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

C23H30IN5O — CID 111773121

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

1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111773121) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111773121
• Molecular Formula: C23H30IN5O
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.15
• IUPAC Name: 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccccn1)NCc1ccccc1CN(C)Cc1ccco1.I
• InChI: InChI=1S/C23H29N5O.HI/c1-24-23(26-14-12-21-10-5-6-13-25-21)27-16-19-8-3-4-9-20(19)17-28(2)18-22-11-7-15-29-22;/h3-11,13,15H,12,14,16-18H2,1-2H3,(H2,24,26,27);1H
• InChIKey: SDXUWMUHMYVMQX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.83
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-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111773121) is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCc1ccccc1CN(C)Cc1ccco1.I.

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

The InChIKey is SDXUWMUHMYVMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-24-23(26-14-12-21-10-5-6-13-25-21)27-16-19-8-3-4-9-20(19)17-28(2)18-22-11-7-15-29-22;/h3-11,13,15H,12,14,16-18H2,1-2H3,(H2,24,26,27);1H.

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

1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111773121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).