1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C23H31IN4O5 — CID 111924780

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 111924780) has the molecular formula C23H31IN4O5 and a molecular weight of 570.43 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 111924780
• Molecular Formula: C23H31IN4O5
• Molecular Weight: 570.43 g/mol
• Exact Mass: 570.13
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCOc1ccc2c(c1)OCO2)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C23H30N4O5.HI/c1-24-23(25-7-9-30-18-4-5-21-22(13-18)32-15-31-21)26-16-6-8-27(14-16)17-10-19(28-2)12-20(11-17)29-3;/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H2,24,25,26);1H
• InChIKey: LHPUVBIRNUHZAX-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 85.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.43
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 111924780) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ccc2c(c1)OCO2)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The InChIKey is LHPUVBIRNUHZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5.HI/c1-24-23(25-7-9-30-18-4-5-21-22(13-18)32-15-31-21)26-16-6-8-27(14-16)17-10-19(28-2)12-20(11-17)29-3;/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 570.43 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111924780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).