N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C22H31N7O2 — CID 109435827

About N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435827) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
• PubChem CID: 109435827
• Molecular Formula: C22H31N7O2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.25
• IUPAC Name: N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
• SMILES: CCN/C(=N\Cc1ccc(OC2CCCC2)nc1)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C22H31N7O2/c1-3-23-22(28-10-11-29(21(30)16-28)18-14-26-27(2)15-18)25-13-17-8-9-20(24-12-17)31-19-6-4-5-7-19/h8-9,12,14-15,19H,3-7,10-11,13,16H2,1-2H3,(H,23,25)
• InChIKey: XEQNAYKWXRYNPT-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	1.95
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'}

Frequently Asked Questions

What is the IUPAC name of N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The IUPAC name of N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435827) is N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

What is the SMILES notation for N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The canonical SMILES for N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OC2CCCC2)nc1)N1CCN(c2cnn(C)c2)C(=O)C1.

What is the InChIKey of N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The InChIKey is XEQNAYKWXRYNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-3-23-22(28-10-11-29(21(30)16-28)18-14-26-27(2)15-18)25-13-17-8-9-20(24-12-17)31-19-6-4-5-7-19/h8-9,12,14-15,19H,3-7,10-11,13,16H2,1-2H3,(H,23,25).

What are the key properties of N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 425.54 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).