2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C23H40IN5O3 — CID 111099575

About 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111099575) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111099575
• Molecular Formula: C23H40IN5O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CN(CCOc1cccc(C/N=C(\N)NCCCN2CCOCC2)c1)C1CCOCC1.I
• InChI: InChI=1S/C23H39N5O3.HI/c1-27(21-6-13-29-14-7-21)10-17-31-22-5-2-4-20(18-22)19-26-23(24)25-8-3-9-28-11-15-30-16-12-28;/h2,4-5,18,21H,3,6-17,19H2,1H3,(H3,24,25,26);1H
• InChIKey: PYGCGDVVDPBODC-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111099575) is 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CN(CCOc1cccc(C/N=C(\N)NCCCN2CCOCC2)c1)C1CCOCC1.I.

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

The InChIKey is PYGCGDVVDPBODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c1-27(21-6-13-29-14-7-21)10-17-31-22-5-2-4-20(18-22)19-26-23(24)25-8-3-9-28-11-15-30-16-12-28;/h2,4-5,18,21H,3,6-17,19H2,1H3,(H3,24,25,26);1H.

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

2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111099575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).