1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

C23H36IN5O3 — CID 111594609

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111594609) has the molecular formula C23H36IN5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111594609
• Molecular Formula: C23H36IN5O3
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.19
• IUPAC Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCc1ncc(C(C)(C)C)o1.I
• InChI: InChI=1S/C23H35N5O3.HI/c1-23(2,3)20-16-25-21(31-20)17-27-22(24-4)26-15-18-6-5-7-19(14-18)30-13-10-28-8-11-29-12-9-28;/h5-7,14,16H,8-13,15,17H2,1-4H3,(H2,24,26,27);1H
• InChIKey: BWBJSPWPSYYPAL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 84.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	3.17
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 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111594609) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCc1ncc(C(C)(C)C)o1.I.

What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is BWBJSPWPSYYPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3.HI/c1-23(2,3)20-16-25-21(31-20)17-27-22(24-4)26-15-18-6-5-7-19(14-18)30-13-10-28-8-11-29-12-9-28;/h5-7,14,16H,8-13,15,17H2,1-4H3,(H2,24,26,27);1H.

What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111594609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).