1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H33IN4O3 — CID 109385930

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 109385930) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 109385930
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCCOc1ccc(Oc2ncccc2CN/C(=N/C)N(C)CC2CCOC2)cc1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-4-13-29-20-7-9-21(10-8-20)30-22-19(6-5-12-25-22)15-26-23(24-2)27(3)16-18-11-14-28-17-18;/h5-10,12,18H,4,11,13-17H2,1-3H3,(H,24,26);1H
• InChIKey: BTBVDSPFFFYPRM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	4.32
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-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 109385930) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCOc1ccc(Oc2ncccc2CN/C(=N/C)N(C)CC2CCOC2)cc1.I.

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

The InChIKey is BTBVDSPFFFYPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-4-13-29-20-7-9-21(10-8-20)30-22-19(6-5-12-25-22)15-26-23(24-2)27(3)16-18-11-14-28-17-18;/h5-10,12,18H,4,11,13-17H2,1-3H3,(H,24,26);1H.

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

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109385930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).