N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C22H33IN6O2 — CID 109433374

About N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109433374) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109433374
• Molecular Formula: C22H33IN6O2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.17
• IUPAC Name: N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1OCCC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C22H32N6O2.HI/c1-17(2)9-12-30-20-8-6-5-7-18(20)13-24-22(23-3)27-10-11-28(21(29)16-27)19-14-25-26(4)15-19;/h5-8,14-15,17H,9-13,16H2,1-4H3,(H,23,24);1H
• InChIKey: CMLOXLSSFVEGAN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	2.89
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'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109433374) is N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1OCCC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is CMLOXLSSFVEGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-17(2)9-12-30-20-8-6-5-7-18(20)13-24-22(23-3)27-10-11-28(21(29)16-27)19-14-25-26(4)15-19;/h5-8,14-15,17H,9-13,16H2,1-4H3,(H,23,24);1H.

What are the key properties of N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109433374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).