1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C16H31IN6O2 — CID 111601875

About 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111601875) has the molecular formula C16H31IN6O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111601875
• Molecular Formula: C16H31IN6O2
• Molecular Weight: 466.37 g/mol
• Exact Mass: 466.16
• IUPAC Name: 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1noc(C)n1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C16H30N6O2.HI/c1-5-17-16(19-9-15-20-13(4)24-21-15)18-8-14-11-22(6-7-23-14)10-12(2)3;/h12,14H,5-11H2,1-4H3,(H2,17,18,19);1H
• InChIKey: NTGHUQPIBGETRJ-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	1.41
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-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111601875) is 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1noc(C)n1)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is NTGHUQPIBGETRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O2.HI/c1-5-17-16(19-9-15-20-13(4)24-21-15)18-8-14-11-22(6-7-23-14)10-12(2)3;/h12,14H,5-11H2,1-4H3,(H2,17,18,19);1H.

What are the key properties of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111601875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).