1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C19H30IN5O3 — CID 111621153

About 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111621153) has the molecular formula C19H30IN5O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111621153
• Molecular Formula: C19H30IN5O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 503.14
• IUPAC Name: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1noc(C(C)(C)C)n1.I
• InChI: InChI=1S/C19H29N5O3.HI/c1-19(2,3)17-23-16(24-27-17)12-22-18(20-4)21-10-9-13-7-8-14(25-5)15(11-13)26-6;/h7-8,11H,9-10,12H2,1-6H3,(H2,20,21,22);1H
• InChIKey: HNQJHXHEPBBGPZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111621153) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1noc(C(C)(C)C)n1.I.

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

The InChIKey is HNQJHXHEPBBGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.HI/c1-19(2,3)17-23-16(24-27-17)12-22-18(20-4)21-10-9-13-7-8-14(25-5)15(11-13)26-6;/h7-8,11H,9-10,12H2,1-6H3,(H2,20,21,22);1H.

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

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111621153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).