1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C24H33IN4O2 — CID 111910244

About 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910244) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111910244
• Molecular Formula: C24H33IN4O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: C=CCc1cc(CN/C(=N\C)NC2CCN(c3ccccc3)C2)cc(OC)c1OC.I
• InChI: InChI=1S/C24H32N4O2.HI/c1-5-9-19-14-18(15-22(29-3)23(19)30-4)16-26-24(25-2)27-20-12-13-28(17-20)21-10-7-6-8-11-21;/h5-8,10-11,14-15,20H,1,9,12-13,16-17H2,2-4H3,(H2,25,26,27);1H
• InChIKey: JQEGJCJQFRAAAA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	3.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910244) is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C=CCc1cc(CN/C(=N\C)NC2CCN(c3ccccc3)C2)cc(OC)c1OC.I.

What is the InChIKey of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The InChIKey is JQEGJCJQFRAAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-5-9-19-14-18(15-22(29-3)23(19)30-4)16-26-24(25-2)27-20-12-13-28(17-20)21-10-7-6-8-11-21;/h5-8,10-11,14-15,20H,1,9,12-13,16-17H2,2-4H3,(H2,25,26,27);1H.

What are the key properties of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).