2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C25H45IN4O2 — CID 111716225

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111716225) has the molecular formula C25H45IN4O2 and a molecular weight of 560.57 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111716225
• Molecular Formula: C25H45IN4O2
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CC)(CC)CCO)NCC1CCN(Cc2ccc(OC)cc2)CC1.I
• InChI: InChI=1S/C25H44N4O2.HI/c1-5-25(6-2,14-17-30)20-28-24(26-7-3)27-18-21-12-15-29(16-13-21)19-22-8-10-23(31-4)11-9-22;/h8-11,21,30H,5-7,12-20H2,1-4H3,(H2,26,27,28);1H
• InChIKey: CECYMYGYKPKYKD-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111716225) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCC1CCN(Cc2ccc(OC)cc2)CC1.I.

What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is CECYMYGYKPKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2.HI/c1-5-25(6-2,14-17-30)20-28-24(26-7-3)27-18-21-12-15-29(16-13-21)19-22-8-10-23(31-4)11-9-22;/h8-11,21,30H,5-7,12-20H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 560.57 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111716225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).