N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C25H44IN5O2 — CID 111747864

About N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747864) has the molecular formula C25H44IN5O2 and a molecular weight of 573.56 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111747864
• Molecular Formula: C25H44IN5O2
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.25
• IUPAC Name: N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(C)CC1c1ccccc1)N1CCC(COCCOC)C1.I
• InChI: InChI=1S/C25H43N5O2.HI/c1-4-26-25(30-14-11-22(19-30)21-32-18-17-31-3)27-12-8-13-29-16-15-28(2)20-24(29)23-9-6-5-7-10-23;/h5-7,9-10,22,24H,4,8,11-21H2,1-3H3,(H,26,27);1H
• InChIKey: NVAPSFCCXONDDZ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 52.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
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 N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111747864) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCN(C)CC1c1ccccc1)N1CCC(COCCOC)C1.I.

What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is NVAPSFCCXONDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2.HI/c1-4-26-25(30-14-11-22(19-30)21-32-18-17-31-3)27-12-8-13-29-16-15-28(2)20-24(29)23-9-6-5-7-10-23;/h5-7,9-10,22,24H,4,8,11-21H2,1-3H3,(H,26,27);1H.

What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 573.56 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).