N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C22H33N7O2 — CID 109433643

About N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433643) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
• PubChem CID: 109433643
• Molecular Formula: C22H33N7O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.27
• IUPAC Name: N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
• SMILES: CCN/C(=N\CC(c1cccc(OC)c1)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C22H33N7O2/c1-6-23-22(24-14-20(26(2)3)17-8-7-9-19(12-17)31-5)28-10-11-29(21(30)16-28)18-13-25-27(4)15-18/h7-9,12-13,15,20H,6,10-11,14,16H2,1-5H3,(H,23,24)
• InChIKey: SKFAPMAADRIJBO-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 78.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	1.35
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'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The IUPAC name of N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433643) is N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

What is the SMILES notation for N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The canonical SMILES for N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CC(c1cccc(OC)c1)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.

What is the InChIKey of N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The InChIKey is SKFAPMAADRIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-6-23-22(24-14-20(26(2)3)17-8-7-9-19(12-17)31-5)28-10-11-29(21(30)16-28)18-13-25-27(4)15-18/h7-9,12-13,15,20H,6,10-11,14,16H2,1-5H3,(H,23,24).

What are the key properties of N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 427.55 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).