1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C23H41IN4O2S — CID 111648507

About 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111648507) has the molecular formula C23H41IN4O2S and a molecular weight of 564.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111648507
• Molecular Formula: C23H41IN4O2S
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.20
• IUPAC Name: 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCCCOCC1CCOC1.I
• InChI: InChI=1S/C23H40N4O2S.HI/c1-3-24-23(25-10-5-13-28-17-20-9-14-29-18-20)26-16-21(22-6-4-15-30-22)27-11-7-19(2)8-12-27;/h4,6,15,19-21H,3,5,7-14,16-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: ZUHMBIUYNMLNDE-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111648507) is 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCCCOCC1CCOC1.I.

What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is ZUHMBIUYNMLNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2S.HI/c1-3-24-23(25-10-5-13-28-17-20-9-14-29-18-20)26-16-21(22-6-4-15-30-22)27-11-7-19(2)8-12-27;/h4,6,15,19-21H,3,5,7-14,16-18H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 564.58 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111648507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).