1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H35IN6O2 — CID 111592978

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111592978) has the molecular formula C22H35IN6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111592978
• Molecular Formula: C22H35IN6O2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.19
• IUPAC Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCc1ncc(C(C)(C)C)o1.I
• InChI: InChI=1S/C22H34N6O2.HI/c1-6-23-21(27-14-20-25-13-18(30-20)22(3,4)5)26-12-17-7-8-19(24-11-17)28-9-10-29-16(2)15-28;/h7-8,11,13,16H,6,9-10,12,14-15H2,1-5H3,(H2,23,26,27);1H
• InChIKey: KIQFIAYGCNENPE-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	3.47
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]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111592978) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCc1ncc(C(C)(C)C)o1.I.

What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is KIQFIAYGCNENPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2.HI/c1-6-23-21(27-14-20-25-13-18(30-20)22(3,4)5)26-12-17-7-8-19(24-11-17)28-9-10-29-16(2)15-28;/h7-8,11,13,16H,6,9-10,12,14-15H2,1-5H3,(H2,23,26,27);1H.

What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 3.47, 6 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]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111592978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).