2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C18H28IN5O2 — CID 111586764

About 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111586764) has the molecular formula C18H28IN5O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111586764
• Molecular Formula: C18H28IN5O2
• Molecular Weight: 473.36 g/mol
• Exact Mass: 473.13
• IUPAC Name: 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCCOc1ncccc1CN/C(=N/C)NCc1cc(C(C)C)no1.I
• InChI: InChI=1S/C18H27N5O2.HI/c1-5-9-24-17-14(7-6-8-20-17)11-21-18(19-4)22-12-15-10-16(13(2)3)23-25-15;/h6-8,10,13H,5,9,11-12H2,1-4H3,(H2,19,21,22);1H
• InChIKey: KBXUMSKUMUOMTG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	3.46
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-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111586764) is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1CN/C(=N/C)NCc1cc(C(C)C)no1.I.

What is the InChIKey of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is KBXUMSKUMUOMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.HI/c1-5-9-24-17-14(7-6-8-20-17)11-21-18(19-4)22-12-15-10-16(13(2)3)23-25-15;/h6-8,10,13H,5,9,11-12H2,1-4H3,(H2,19,21,22);1H.

What are the key properties of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111586764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).