1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide

C26H39IN4O2 — CID 109458639

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 109458639) has the molecular formula C26H39IN4O2 and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109458639
• Molecular Formula: C26H39IN4O2
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.21
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1ccc(OC)c(OC)c1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C26H38N4O2.HI/c1-20-17-23(14-16-30(20)19-22-9-6-5-7-10-22)29-26(27-2)28-15-8-11-21-12-13-24(31-3)25(18-21)32-4;/h5-7,9-10,12-13,18,20,23H,8,11,14-17,19H2,1-4H3,(H2,27,28,29);1H
• InChIKey: RMNQEEKFWYOCOU-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide (CID 109458639) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1ccc(OC)c(OC)c1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is RMNQEEKFWYOCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2.HI/c1-20-17-23(14-16-30(20)19-22-9-6-5-7-10-22)29-26(27-2)28-15-8-11-21-12-13-24(31-3)25(18-21)32-4;/h5-7,9-10,12-13,18,20,23H,8,11,14-17,19H2,1-4H3,(H2,27,28,29);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109458639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).