N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C23H36IN7O — CID 109435130

About N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435130) has the molecular formula C23H36IN7O and a molecular weight of 553.49 g/mol. Its IUPAC name is N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435130
• Molecular Formula: C23H36IN7O
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.20
• IUPAC Name: N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCC(C)N(C)Cc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C23H35N7O.HI/c1-5-24-23(25-12-11-19(2)27(3)16-20-9-7-6-8-10-20)29-13-14-30(22(31)18-29)21-15-26-28(4)17-21;/h6-10,15,17,19H,5,11-14,16,18H2,1-4H3,(H,24,25);1H
• InChIKey: ILBRHOHGQFZSKQ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 69.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	2.56
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'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435130) is N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(C)N(C)Cc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is ILBRHOHGQFZSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O.HI/c1-5-24-23(25-12-11-19(2)27(3)16-20-9-7-6-8-10-20)29-13-14-30(22(31)18-29)21-15-26-28(4)17-21;/h6-10,15,17,19H,5,11-14,16,18H2,1-4H3,(H,24,25);1H.

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

N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).