2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C23H29IN6O2 — CID 111980776

About 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111980776) has the molecular formula C23H29IN6O2 and a molecular weight of 548.43 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111980776
• Molecular Formula: C23H29IN6O2
• Molecular Weight: 548.43 g/mol
• Exact Mass: 548.14
• IUPAC Name: 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(N2CCOC(C)C2)c1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C23H28N6O2.HI/c1-17-15-29(10-11-30-17)21-12-18(8-9-25-21)13-26-23(24-2)27-14-20-16-31-22(28-20)19-6-4-3-5-7-19;/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H2,24,26,27);1H
• InChIKey: CAKDLAZONHZNEK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111980776) is 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCOC(C)C2)c1)NCc1coc(-c2ccccc2)n1.I.

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

The InChIKey is CAKDLAZONHZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.HI/c1-17-15-29(10-11-30-17)21-12-18(8-9-25-21)13-26-23(24-2)27-14-20-16-31-22(28-20)19-6-4-3-5-7-19;/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H2,24,26,27);1H.

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

2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 548.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111980776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).