2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

C21H32IN5O2S — CID 111284804

About 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111284804) has the molecular formula C21H32IN5O2S and a molecular weight of 545.49 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111284804
• Molecular Formula: C21H32IN5O2S
• Molecular Weight: 545.49 g/mol
• Exact Mass: 545.13
• IUPAC Name: 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OC(C)C)nc1)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C21H31N5O2S.HI/c1-16(2)28-20-7-6-17(13-23-20)14-24-21(22-3)25-15-18(19-5-4-12-29-19)26-8-10-27-11-9-26;/h4-7,12-13,16,18H,8-11,14-15H2,1-3H3,(H2,22,24,25);1H
• InChIKey: BGHGLKXSEDMFIM-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	3.29
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 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111284804) is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC(C)C)nc1)NCC(c1cccs1)N1CCOCC1.I.

What is the InChIKey of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is BGHGLKXSEDMFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S.HI/c1-16(2)28-20-7-6-17(13-23-20)14-24-21(22-3)25-15-18(19-5-4-12-29-19)26-8-10-27-11-9-26;/h4-7,12-13,16,18H,8-11,14-15H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 545.49 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111284804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).