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

C24H36IN5O3 — CID 111595813

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111595813) has the molecular formula C24H36IN5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111595813
• Molecular Formula: C24H36IN5O3
• Molecular Weight: 569.49 g/mol
• Exact Mass: 569.19
• IUPAC Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C(=O)N1CCOCC1)c1ccccc1.I
• InChI: InChI=1S/C24H35N5O3.HI/c1-5-25-23(28-17-21-26-16-20(32-21)24(2,3)4)27-15-19(18-9-7-6-8-10-18)22(30)29-11-13-31-14-12-29;/h6-10,16,19H,5,11-15,17H2,1-4H3,(H2,25,27,28);1H
• InChIKey: CRGVSCWUKWOHHQ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	3.29
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 111595813) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C(=O)N1CCOCC1)c1ccccc1.I.

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

The InChIKey is CRGVSCWUKWOHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.HI/c1-5-25-23(28-17-21-26-16-20(32-21)24(2,3)4)27-15-19(18-9-7-6-8-10-18)22(30)29-11-13-31-14-12-29;/h6-10,16,19H,5,11-15,17H2,1-4H3,(H2,25,27,28);1H.

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111595813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).