1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C25H35IN4O2 — CID 111838146

About 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111838146) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111838146
• Molecular Formula: C25H35IN4O2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.18
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCC1CCOc2ccccc21)NCC(c1ccccc1OC)N1CCCC1.I
• InChI: InChI=1S/C25H34N4O2.HI/c1-26-25(27-17-19-13-16-31-24-12-6-3-9-20(19)24)28-18-22(29-14-7-8-15-29)21-10-4-5-11-23(21)30-2;/h3-6,9-12,19,22H,7-8,13-18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: BGGRBJAHSKCBDI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	4.18
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 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111838146) is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC1CCOc2ccccc21)NCC(c1ccccc1OC)N1CCCC1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is BGGRBJAHSKCBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.HI/c1-26-25(27-17-19-13-16-31-24-12-6-3-9-20(19)24)28-18-22(29-14-7-8-15-29)21-10-4-5-11-23(21)30-2;/h3-6,9-12,19,22H,7-8,13-18H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111838146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).