1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

C22H39IN4O2 — CID 110966697

About 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110966697) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110966697
• Molecular Formula: C22H39IN4O2
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)NC(C)(C)C.I
• InChI: InChI=1S/C22H38N4O2.HI/c1-6-23-21(25-22(2,3)4)24-17-18-8-7-9-20(16-18)28-15-12-26(5)19-10-13-27-14-11-19;/h7-9,16,19H,6,10-15,17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: SKRGHTANBZAROW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
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 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (CID 110966697) is 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)NC(C)(C)C.I.

What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is SKRGHTANBZAROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-6-23-21(25-22(2,3)4)24-17-18-8-7-9-20(16-18)28-15-12-26(5)19-10-13-27-14-11-19;/h7-9,16,19H,6,10-15,17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110966697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).