1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C20H32F3IN4O — CID 111999112

About 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111999112) has the molecular formula C20H32F3IN4O and a molecular weight of 528.40 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 111999112
• Molecular Formula: C20H32F3IN4O
• Molecular Weight: 528.40 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCOC1CCN(Cc2ccccc2)CC1)NCCC(F)(F)F.I
• InChI: InChI=1S/C20H31F3N4O.HI/c1-24-19(26-12-10-20(21,22)23)25-11-5-15-28-18-8-13-27(14-9-18)16-17-6-3-2-4-7-17;/h2-4,6-7,18H,5,8-16H2,1H3,(H2,24,25,26);1H
• InChIKey: RXBYPPHTFDUVJD-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111999112) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCOC1CCN(Cc2ccccc2)CC1)NCCC(F)(F)F.I.

What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The InChIKey is RXBYPPHTFDUVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O.HI/c1-24-19(26-12-10-20(21,22)23)25-11-5-15-28-18-8-13-27(14-9-18)16-17-6-3-2-4-7-17;/h2-4,6-7,18H,5,8-16H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 528.40 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111999112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).