1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C25H43IN4O2 — CID 111623179

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111623179) has the molecular formula C25H43IN4O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111623179
• Molecular Formula: C25H43IN4O2
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.24
• IUPAC Name: 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)NCC1CCCOC1C(C)(C)C.I
• InChI: InChI=1S/C25H42N4O2.HI/c1-19-17-29(11-13-30-19)18-21-9-6-8-20(14-21)15-27-24(26-5)28-16-22-10-7-12-31-23(22)25(2,3)4;/h6,8-9,14,19,22-23H,7,10-13,15-18H2,1-5H3,(H2,26,27,28);1H
• InChIKey: QYUZWZFYOGWVIJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	4.03
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-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111623179) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)NCC1CCCOC1C(C)(C)C.I.

What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is QYUZWZFYOGWVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2.HI/c1-19-17-29(11-13-30-19)18-21-9-6-8-20(14-21)15-27-24(26-5)28-16-22-10-7-12-31-23(22)25(2,3)4;/h6,8-9,14,19,22-23H,7,10-13,15-18H2,1-5H3,(H2,26,27,28);1H.

What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111623179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).