1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C21H29ClIN5O2 — CID 111680417

About 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111680417) has the molecular formula C21H29ClIN5O2 and a molecular weight of 545.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111680417
• Molecular Formula: C21H29ClIN5O2
• Molecular Weight: 545.85 g/mol
• Exact Mass: 545.11
• IUPAC Name: 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccnc1N1CCOCC1)NCC(C)Oc1ccc(Cl)cc1.I
• InChI: InChI=1S/C21H28ClN5O2.HI/c1-16(29-19-7-5-18(22)6-8-19)14-25-21(23-2)26-15-17-4-3-9-24-20(17)27-10-12-28-13-11-27;/h3-9,16H,10-15H2,1-2H3,(H2,23,25,26);1H
• InChIKey: XMOCBIDZRVZYJG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	3.32
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 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111680417) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccnc1N1CCOCC1)NCC(C)Oc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is XMOCBIDZRVZYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2.HI/c1-16(29-19-7-5-18(22)6-8-19)14-25-21(23-2)26-15-17-4-3-9-24-20(17)27-10-12-28-13-11-27;/h3-9,16H,10-15H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 545.85 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111680417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).