N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C21H37IN6O — CID 111735766

About N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735766) has the molecular formula C21H37IN6O and a molecular weight of 516.47 g/mol. Its IUPAC name is N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111735766
• Molecular Formula: C21H37IN6O
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.21
• IUPAC Name: N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)N1CCC(COC)C1.I
• InChI: InChI=1S/C21H36N6O.HI/c1-4-22-21(27-9-7-19(16-27)17-28-3)24-15-18-6-8-23-20(14-18)26-12-10-25(5-2)11-13-26;/h6,8,14,19H,4-5,7,9-13,15-17H2,1-3H3,(H,22,24);1H
• InChIKey: QIBRMDZGWVQUNQ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 56.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111735766) is N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)N1CCC(COC)C1.I.

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

The InChIKey is QIBRMDZGWVQUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O.HI/c1-4-22-21(27-9-7-19(16-27)17-28-3)24-15-18-6-8-23-20(14-18)26-12-10-25(5-2)11-13-26;/h6,8,14,19H,4-5,7,9-13,15-17H2,1-3H3,(H,22,24);1H.

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

N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).