1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C22H39IN4O3 — CID 111316253

About 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111316253) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111316253
• Molecular Formula: C22H39IN4O3
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C22H38N4O3.HI/c1-7-23-22(25-18-11-14-26(15-12-18)16(2)3)24-13-10-17-8-9-19(27-4)21(29-6)20(17)28-5;/h8-9,16,18H,7,10-15H2,1-6H3,(H2,23,24,25);1H
• InChIKey: OZWAQEOESJCCIY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	3.30
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-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111316253) is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is OZWAQEOESJCCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-7-23-22(25-18-11-14-26(15-12-18)16(2)3)24-13-10-17-8-9-19(27-4)21(29-6)20(17)28-5;/h8-9,16,18H,7,10-15H2,1-6H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?

1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111316253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).