2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C20H32IN5O2 — CID 111554276

About 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111554276) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111554276
• Molecular Formula: C20H32IN5O2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nc(C(C)C)no1)NCC(C)COCc1ccccc1.I
• InChI: InChI=1S/C20H31N5O2.HI/c1-15(2)19-24-18(27-25-19)10-11-22-20(21-4)23-12-16(3)13-26-14-17-8-6-5-7-9-17;/h5-9,15-16H,10-14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: SEZKNSWDHCBKSQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 84.57 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	501.41
LogP ≤ 5	3.37
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 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111554276) is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1nc(C(C)C)no1)NCC(C)COCc1ccccc1.I.

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

The InChIKey is SEZKNSWDHCBKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-15(2)19-24-18(27-25-19)10-11-22-20(21-4)23-12-16(3)13-26-14-17-8-6-5-7-9-17;/h5-9,15-16H,10-14H2,1-4H3,(H2,21,22,23);1H.

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

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111554276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).