1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide

C22H30IN3O4 — CID 111380464

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111380464) has the molecular formula C22H30IN3O4 and a molecular weight of 527.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111380464
• Molecular Formula: C22H30IN3O4
• Molecular Weight: 527.40 g/mol
• Exact Mass: 527.13
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccc(OC)cc1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C22H29N3O4.HI/c1-23-22(25-12-10-17-6-9-20-21(14-17)29-16-28-20)24-11-3-13-27-15-18-4-7-19(26-2)8-5-18;/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: RYIGLVHAWPTGCX-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.40
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide (CID 111380464) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccc(OC)cc1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide?

The InChIKey is RYIGLVHAWPTGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.HI/c1-23-22(25-12-10-17-6-9-20-21(14-17)29-16-28-20)24-11-3-13-27-15-18-4-7-19(26-2)8-5-18;/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 527.40 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111380464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).