1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C25H44IN5O2 — CID 111988670

About 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111988670) has the molecular formula C25H44IN5O2 and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111988670
• Molecular Formula: C25H44IN5O2
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.25
• IUPAC Name: 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCC(C)Oc1ccccc1OC.I
• InChI: InChI=1S/C25H43N5O2.HI/c1-5-26-24(27-19-21(2)32-23-12-8-7-11-22(23)31-4)28-20-25(13-17-29(3)18-14-25)30-15-9-6-10-16-30;/h7-8,11-12,21H,5-6,9-10,13-20H2,1-4H3,(H2,26,27,28);1H
• InChIKey: QUSJCJYHFDVVGJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	3.59
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-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111988670) is 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCC(C)Oc1ccccc1OC.I.

What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is QUSJCJYHFDVVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2.HI/c1-5-26-24(27-19-21(2)32-23-12-8-7-11-22(23)31-4)28-20-25(13-17-29(3)18-14-25)30-15-9-6-10-16-30;/h7-8,11-12,21H,5-6,9-10,13-20H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 573.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111988670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).