1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide

C25H37IN4O3 — CID 109387144

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide (PubChem CID 109387144) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 109387144
• Molecular Formula: C25H37IN4O3
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(OC)c1ccccc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
• InChI: InChI=1S/C25H36N4O3.HI/c1-5-26-25(27-18-24(32-4)19-9-7-6-8-10-19)28-20-11-13-29(14-12-20)21-15-22(30-2)17-23(16-21)31-3;/h6-10,15-17,20,24H,5,11-14,18H2,1-4H3,(H2,26,27,28);1H
• InChIKey: NSYHALIOMJVHSF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 67.35 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	568.50
LogP ≤ 5	4.23
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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide (CID 109387144) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CC(OC)c1ccccc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.

What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?

The InChIKey is NSYHALIOMJVHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-5-26-25(27-18-24(32-4)19-9-7-6-8-10-19)28-20-11-13-29(14-12-20)21-15-22(30-2)17-23(16-21)31-3;/h6-10,15-17,20,24H,5,11-14,18H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109387144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).