1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C21H35IN4O3 — CID 109386654

About 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386654) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 109386654
• Molecular Formula: C21H35IN4O3
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)N(C)CC1CCOC1.I
• InChI: InChI=1S/C21H34N4O3.HI/c1-22-21(24(2)16-19-6-10-27-17-19)23-15-18-4-3-5-20(14-18)28-13-9-25-7-11-26-12-8-25;/h3-5,14,19H,6-13,15-17H2,1-2H3,(H,22,23);1H
• InChIKey: IBTWDHPWYIQTES-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 58.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
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-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386654) is 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)N(C)CC1CCOC1.I.

What is the InChIKey of 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is IBTWDHPWYIQTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-22-21(24(2)16-19-6-10-27-17-19)23-15-18-4-3-5-20(14-18)28-13-9-25-7-11-26-12-8-25;/h3-5,14,19H,6-13,15-17H2,1-2H3,(H,22,23);1H.

What are the key properties of 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).