2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C23H30IN5O — CID 111276402

About 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111276402) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111276402
• Molecular Formula: C23H30IN5O
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(Cn2ccnc2C)c1.I
• InChI: InChI=1S/C23H29N5O.HI/c1-18-7-9-22(10-8-18)29-14-12-26-23(24-3)27-16-20-5-4-6-21(15-20)17-28-13-11-25-19(28)2;/h4-11,13,15H,12,14,16-17H2,1-3H3,(H2,24,26,27);1H
• InChIKey: MKLAEUYCHYJHES-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111276402) is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(Cn2ccnc2C)c1.I.

What is the InChIKey of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The InChIKey is MKLAEUYCHYJHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-18-7-9-22(10-8-18)29-14-12-26-23(24-3)27-16-20-5-4-6-21(15-20)17-28-13-11-25-19(28)2;/h4-11,13,15H,12,14,16-17H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111276402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).