1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C24H31IN4O3 — CID 111585520

About 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111585520) has the molecular formula C24H31IN4O3 and a molecular weight of 550.44 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111585520
• Molecular Formula: C24H31IN4O3
• Molecular Weight: 550.44 g/mol
• Exact Mass: 550.14
• IUPAC Name: 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OCc2ccccc2)c(OC)c1)NCc1cc(C(C)C)no1.I
• InChI: InChI=1S/C24H30N4O3.HI/c1-17(2)21-13-20(31-28-21)15-27-24(25-3)26-14-19-10-11-22(23(12-19)29-4)30-16-18-8-6-5-7-9-18;/h5-13,17H,14-16H2,1-4H3,(H2,25,26,27);1H
• InChIKey: ZQSZMQVGCHQFOQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111585520) is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCc2ccccc2)c(OC)c1)NCc1cc(C(C)C)no1.I.

What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZQSZMQVGCHQFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.HI/c1-17(2)21-13-20(31-28-21)15-27-24(25-3)26-14-19-10-11-22(23(12-19)29-4)30-16-18-8-6-5-7-9-18;/h5-13,17H,14-16H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 550.44 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111585520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).