N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C22H33IN6O3 — CID 109435608

About N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435608) has the molecular formula C22H33IN6O3 and a molecular weight of 556.45 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435608
• Molecular Formula: C22H33IN6O3
• Molecular Weight: 556.45 g/mol
• Exact Mass: 556.17
• IUPAC Name: N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCCCOC)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C22H32N6O3.HI/c1-4-23-22(24-14-18-7-5-8-20(13-18)31-12-6-11-30-3)27-9-10-28(21(29)17-27)19-15-25-26(2)16-19;/h5,7-8,13,15-16H,4,6,9-12,14,17H2,1-3H3,(H,23,24);1H
• InChIKey: UUXXRYOGDSSNHA-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 84.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435608) is N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(OCCCOC)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is UUXXRYOGDSSNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3.HI/c1-4-23-22(24-14-18-7-5-8-20(13-18)31-12-6-11-30-3)27-9-10-28(21(29)17-27)19-15-25-26(2)16-19;/h5,7-8,13,15-16H,4,6,9-12,14,17H2,1-3H3,(H,23,24);1H.

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

N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 556.45 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).