1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C21H34IN5O3 — CID 111240956

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111240956) has the molecular formula C21H34IN5O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111240956
• Molecular Formula: C21H34IN5O3
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc(C(C)C)no1)N(C)CCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C21H33N5O3.HI/c1-15(2)20-24-19(29-25-20)8-7-12-23-21(22-3)26(4)13-11-16-9-10-17(27-5)18(14-16)28-6;/h9-10,14-15H,7-8,11-13H2,1-6H3,(H,22,23);1H
• InChIKey: ACBXWVMQITWIHW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111240956) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C(C)C)no1)N(C)CCc1ccc(OC)c(OC)c1.I.

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

The InChIKey is ACBXWVMQITWIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.HI/c1-15(2)20-24-19(29-25-20)8-7-12-23-21(22-3)26(4)13-11-16-9-10-17(27-5)18(14-16)28-6;/h9-10,14-15H,7-8,11-13H2,1-6H3,(H,22,23);1H.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111240956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).