2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C24H36IN5O3 — CID 111585374

About 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111585374) has the molecular formula C24H36IN5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111585374
• Molecular Formula: C24H36IN5O3
• Molecular Weight: 569.49 g/mol
• Exact Mass: 569.19
• IUPAC Name: 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCc1cc(C(C)C)no1.I
• InChI: InChI=1S/C24H35N5O3.HI/c1-6-25-24(27-13-21-11-22(16(2)3)28-32-21)26-12-19-7-9-20(10-8-19)23(30)29-14-17(4)31-18(5)15-29;/h7-11,16-18H,6,12-15H2,1-5H3,(H2,25,26,27);1H
• InChIKey: NDOHLDCXVIYTHL-UHFFFAOYSA-N
• XLogP: 3.92
• 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	3.92
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-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111585374) is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCc1cc(C(C)C)no1.I.

What is the InChIKey of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is NDOHLDCXVIYTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.HI/c1-6-25-24(27-13-21-11-22(16(2)3)28-32-21)26-12-19-7-9-20(10-8-19)23(30)29-14-17(4)31-18(5)15-29;/h7-11,16-18H,6,12-15H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111585374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).