1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide

C21H39IN4O2 — CID 111213146

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111213146) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111213146
• Molecular Formula: C21H39IN4O2
• Molecular Weight: 506.47 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCN(C(C)C)C(C)C)NCCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C21H38N4O2.HI/c1-8-22-21(24-13-14-25(16(2)3)17(4)5)23-12-11-18-9-10-19(26-6)20(15-18)27-7;/h9-10,15-17H,8,11-14H2,1-7H3,(H2,22,23,24);1H
• InChIKey: FFDIGTJIEFKDIR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide (CID 111213146) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCN(C(C)C)C(C)C)NCCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is FFDIGTJIEFKDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-8-22-21(24-13-14-25(16(2)3)17(4)5)23-12-11-18-9-10-19(26-6)20(15-18)27-7;/h9-10,15-17H,8,11-14H2,1-7H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111213146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).