N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C26H37IN4O2 — CID 111731156

About N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731156) has the molecular formula C26H37IN4O2 and a molecular weight of 564.51 g/mol. Its IUPAC name is N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111731156
• Molecular Formula: C26H37IN4O2
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)N1CCC(c2ccc(OC)cc2)C1.I
• InChI: InChI=1S/C26H36N4O2.HI/c1-4-27-26(30-15-13-22(19-30)21-8-10-24(31-2)11-9-21)28-17-20-12-14-29(18-20)23-6-5-7-25(16-23)32-3;/h5-11,16,20,22H,4,12-15,17-19H2,1-3H3,(H,27,28);1H
• InChIKey: RWRPZWPUKMCWMI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
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 N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111731156) is N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)N1CCC(c2ccc(OC)cc2)C1.I.

What is the InChIKey of N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is RWRPZWPUKMCWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2.HI/c1-4-27-26(30-15-13-22(19-30)21-8-10-24(31-2)11-9-21)28-17-20-12-14-29(18-20)23-6-5-7-25(16-23)32-3;/h5-11,16,20,22H,4,12-15,17-19H2,1-3H3,(H,27,28);1H.

What are the key properties of N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 564.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).