1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C24H31IN4O2 — CID 111553264

About 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111553264) has the molecular formula C24H31IN4O2 and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111553264
• Molecular Formula: C24H31IN4O2
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.15
• IUPAC Name: 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(COC(C)C)c1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C24H30N4O2.HI/c1-4-25-24(26-14-19-9-8-10-20(13-19)16-29-18(2)3)27-15-22-17-30-23(28-22)21-11-6-5-7-12-21;/h5-13,17-18H,4,14-16H2,1-3H3,(H2,25,26,27);1H
• InChIKey: QDYLWKMRRCPRRC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111553264) is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC(C)C)c1)NCc1coc(-c2ccccc2)n1.I.

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

The InChIKey is QDYLWKMRRCPRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.HI/c1-4-25-24(26-14-19-9-8-10-20(13-19)16-29-18(2)3)27-15-22-17-30-23(28-22)21-11-6-5-7-12-21;/h5-13,17-18H,4,14-16H2,1-3H3,(H2,25,26,27);1H.

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

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).