2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C22H31IN4O2 — CID 111762430

About 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111762430) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111762430
• Molecular Formula: C22H31IN4O2
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.15
• IUPAC Name: 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccccn1)NCc1cccc(COC2CCOCC2)c1.I
• InChI: InChI=1S/C22H30N4O2.HI/c1-23-22(25-12-8-20-7-2-3-11-24-20)26-16-18-5-4-6-19(15-18)17-28-21-9-13-27-14-10-21;/h2-7,11,15,21H,8-10,12-14,16-17H2,1H3,(H2,23,25,26);1H
• InChIKey: SPPPIEZJMRZNIA-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111762430) is 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCc1cccc(COC2CCOCC2)c1.I.

What is the InChIKey of 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is SPPPIEZJMRZNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-23-22(25-12-8-20-7-2-3-11-24-20)26-16-18-5-4-6-19(15-18)17-28-21-9-13-27-14-10-21;/h2-7,11,15,21H,8-10,12-14,16-17H2,1H3,(H2,23,25,26);1H.

What are the key properties of 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111762430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).