2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C23H34IN5O2 — CID 111313603

About 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111313603) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111313603
• Molecular Formula: C23H34IN5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(C)(C)N1CCOCC1.I
• InChI: InChI=1S/C23H33N5O2.HI/c1-23(2,28-12-14-30-15-13-28)18-26-22(24-3)25-16-19-7-9-20(10-8-19)17-27-11-5-4-6-21(27)29;/h4-11H,12-18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: JLERPGNJCAGJQI-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 70.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
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 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111313603) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(C)(C)N1CCOCC1.I.

What is the InChIKey of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is JLERPGNJCAGJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-23(2,28-12-14-30-15-13-28)18-26-22(24-3)25-16-19-7-9-20(10-8-19)17-27-11-5-4-6-21(27)29;/h4-11H,12-18H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111313603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).