N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C20H29IN6O3 — CID 109434556

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434556) has the molecular formula C20H29IN6O3 and a molecular weight of 528.40 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434556
• Molecular Formula: C20H29IN6O3
• Molecular Weight: 528.40 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCOc1ccc(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)cc1OC.I
• InChI: InChI=1S/C20H28N6O3.HI/c1-5-29-17-7-6-15(10-18(17)28-4)11-22-20(21-2)25-8-9-26(19(27)14-25)16-12-23-24(3)13-16;/h6-7,10,12-13H,5,8-9,11,14H2,1-4H3,(H,21,22);1H
• InChIKey: ZANPJFLAXNRCIB-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 84.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434556) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCOc1ccc(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)cc1OC.I.

What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZANPJFLAXNRCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3.HI/c1-5-29-17-7-6-15(10-18(17)28-4)11-22-20(21-2)25-8-9-26(19(27)14-25)16-12-23-24(3)13-16;/h6-7,10,12-13H,5,8-9,11,14H2,1-4H3,(H,21,22);1H.

What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 528.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).