1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

C23H29IN4O2 — CID 111281704

About 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111281704) has the molecular formula C23H29IN4O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111281704
• Molecular Formula: C23H29IN4O2
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.13
• IUPAC Name: 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)N(C)Cc1ccccc1OC.I
• InChI: InChI=1S/C23H28N4O2.HI/c1-17-9-11-18(12-10-17)22-26-20(16-29-22)13-14-25-23(24-2)27(3)15-19-7-5-6-8-21(19)28-4;/h5-12,16H,13-15H2,1-4H3,(H,24,25);1H
• InChIKey: MZPPQSDTZFVRRB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111281704) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)N(C)Cc1ccccc1OC.I.

What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

The InChIKey is MZPPQSDTZFVRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.HI/c1-17-9-11-18(12-10-17)22-26-20(16-29-22)13-14-25-23(24-2)27(3)15-19-7-5-6-8-21(19)28-4;/h5-12,16H,13-15H2,1-4H3,(H,24,25);1H.

What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111281704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).