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

C20H31IN4O3 — CID 111584946

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

1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584946) has the molecular formula C20H31IN4O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111584946
• Molecular Formula: C20H31IN4O3
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCCOc1ccc(OC)cc1.I
• InChI: InChI=1S/C20H30N4O3.HI/c1-5-21-20(23-14-18-13-19(15(2)3)24-27-18)22-11-6-12-26-17-9-7-16(25-4)8-10-17;/h7-10,13,15H,5-6,11-12,14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: ITJIWTGNJIJEFM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584946) is 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCOc1ccc(OC)cc1.I.

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

The InChIKey is ITJIWTGNJIJEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.HI/c1-5-21-20(23-14-18-13-19(15(2)3)24-27-18)22-11-6-12-26-17-9-7-16(25-4)8-10-17;/h7-10,13,15H,5-6,11-12,14H2,1-4H3,(H2,21,22,23);1H.

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

1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).