N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide

C23H33N7O2 — CID 109434171

About N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide (PubChem CID 109434171) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide
• PubChem CID: 109434171
• Molecular Formula: C23H33N7O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.27
• IUPAC Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C23H33N7O2/c1-3-24-23(29-8-9-30(22(31)18-29)21-15-26-27(2)17-21)25-14-19-6-4-5-7-20(19)16-28-10-12-32-13-11-28/h4-7,15,17H,3,8-14,16,18H2,1-2H3,(H,24,25)
• InChIKey: SQENPZYSDGBYOI-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 78.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	1.07
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-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide?

The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide (CID 109434171) is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide.

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

The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1.

What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide?

The InChIKey is SQENPZYSDGBYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-3-24-23(29-8-9-30(22(31)18-29)21-15-26-27(2)17-21)25-14-19-6-4-5-7-20(19)16-28-10-12-32-13-11-28/h4-7,15,17H,3,8-14,16,18H2,1-2H3,(H,24,25).

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

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide has a molecular weight of 439.56 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).