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

C₁₈H₂₇IN₄O₄ — CID 111792492

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

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111792492) has the molecular formula C₁₈H₂₇IN₄O₄ and a molecular weight of 490.34 g/mol. Its IUPAC name is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
• PubChem CID: 111792492
• Molecular Formula: C₁₈H₂₇IN₄O₄
• Molecular Weight: 490.34 g/mol
• Exact Mass: 490.11
• IUPAC Name: 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(C(C)C)no1)Nc1cc(OC)c(OC)c(OC)c1.I
• InChI: InChI=1S/C18H26N4O4.HI/c1-11(2)14-9-13(26-22-14)10-20-18(19-3)21-12-7-15(23-4)17(25-6)16(8-12)24-5;/h7-9,11H,10H2,1-6H3,(H2,19,20,21);1H
• InChIKey: SMXUOICAVSNDGO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.34
LogP ≤ 5	3.63
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 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111792492) is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)Nc1cc(OC)c(OC)c(OC)c1.I.

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

The InChIKey is SMXUOICAVSNDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.HI/c1-11(2)14-9-13(26-22-14)10-20-18(19-3)21-12-7-15(23-4)17(25-6)16(8-12)24-5;/h7-9,11H,10H2,1-6H3,(H2,19,20,21);1H.

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

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 490.34 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111792492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111792492 — identifiers, structure, computed properties (public domain)

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