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

C24H42IN5O2 — CID 111746474

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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746474) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111746474
• Molecular Formula: C24H42IN5O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.24
• IUPAC Name: 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)N1CCC(COCCOC)C1.I
• InChI: InChI=1S/C24H41N5O2.HI/c1-21-6-4-7-23(18-21)28-14-12-27(13-15-28)10-5-9-26-24(25-2)29-11-8-22(19-29)20-31-17-16-30-3;/h4,6-7,18,22H,5,8-17,19-20H2,1-3H3,(H,25,26);1H
• InChIKey: DDBJYPZLRGAOIN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 52.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	2.69
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 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111746474) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)N1CCC(COCCOC)C1.I.

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

The InChIKey is DDBJYPZLRGAOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-21-6-4-7-23(18-21)28-14-12-27(13-15-28)10-5-9-26-24(25-2)29-11-8-22(19-29)20-31-17-16-30-3;/h4,6-7,18,22H,5,8-17,19-20H2,1-3H3,(H,25,26);1H.

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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).