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

C19H29ClIN5O2 — CID 111981452

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

1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111981452) has the molecular formula C19H29ClIN5O2 and a molecular weight of 521.83 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111981452
• Molecular Formula: C19H29ClIN5O2
• Molecular Weight: 521.83 g/mol
• Exact Mass: 521.11
• IUPAC Name: 1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
• SMILES: CCC(CN/C(=N/C)NCCc1nc(C(C)C)no1)Oc1ccccc1Cl.I
• InChI: InChI=1S/C19H28ClN5O2.HI/c1-5-14(26-16-9-7-6-8-15(16)20)12-23-19(21-4)22-11-10-17-24-18(13(2)3)25-27-17;/h6-9,13-14H,5,10-12H2,1-4H3,(H2,21,22,23);1H
• InChIKey: XHXWELHMOHQIFG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.83
LogP ≤ 5	4.03
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-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111981452) is 1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is CCC(CN/C(=N/C)NCCc1nc(C(C)C)no1)Oc1ccccc1Cl.I.

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

The InChIKey is XHXWELHMOHQIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O2.HI/c1-5-14(26-16-9-7-6-8-15(16)20)12-23-19(21-4)22-11-10-17-24-18(13(2)3)25-27-17;/h6-9,13-14H,5,10-12H2,1-4H3,(H2,21,22,23);1H.

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

1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 521.83 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111981452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).