N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide

C20H33IN4O3 — CID 111099549

About N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide

N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 111099549) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
• PubChem CID: 111099549
• Molecular Formula: C20H33IN4O3
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.16
• IUPAC Name: N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
• SMILES: CN(CCOc1cccc(C/N=C(\N)N2CCOCC2)c1)C1CCOCC1.I
• InChI: InChI=1S/C20H32N4O3.HI/c1-23(18-5-10-25-11-6-18)7-14-27-19-4-2-3-17(15-19)16-22-20(21)24-8-12-26-13-9-24;/h2-4,15,18H,5-14,16H2,1H3,(H2,21,22);1H
• InChIKey: FYNRJXQZTGOASF-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 72.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide?

The IUPAC name of N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide (CID 111099549) is N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide is CN(CCOc1cccc(C/N=C(\N)N2CCOCC2)c1)C1CCOCC1.I.

What is the InChIKey of N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide?

The InChIKey is FYNRJXQZTGOASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-23(18-5-10-25-11-6-18)7-14-27-19-4-2-3-17(15-19)16-22-20(21)24-8-12-26-13-9-24;/h2-4,15,18H,5-14,16H2,1H3,(H2,21,22);1H.

What are the key properties of N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide?

N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111099549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).