1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C20H32IN5O2S — CID 111524395

About 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111524395) has the molecular formula C20H32IN5O2S and a molecular weight of 533.48 g/mol. Its IUPAC name is 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111524395
• Molecular Formula: C20H32IN5O2S
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.13
• IUPAC Name: 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(OCCN(C)CCOC)c1)NCc1ncc(C)s1.I
• InChI: InChI=1S/C20H31N5O2S.HI/c1-16-13-22-19(28-16)15-24-20(21-2)23-14-17-6-5-7-18(12-17)27-11-9-25(3)8-10-26-4;/h5-7,12-13H,8-11,14-15H2,1-4H3,(H2,21,23,24);1H
• InChIKey: HROAHZAQUBEXIE-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111524395) is 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(OCCN(C)CCOC)c1)NCc1ncc(C)s1.I.

What is the InChIKey of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is HROAHZAQUBEXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S.HI/c1-16-13-22-19(28-16)15-24-20(21-2)23-14-17-6-5-7-18(12-17)27-11-9-25(3)8-10-26-4;/h5-7,12-13H,8-11,14-15H2,1-4H3,(H2,21,23,24);1H.

What are the key properties of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 533.48 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).