2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

C22H30N6O — CID 110953404

About 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 110953404) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 110953404
• Molecular Formula: C22H30N6O
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.25
• IUPAC Name: 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccccc1)NCCC(=O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C22H30N6O/c1-2-23-22(26-18-19-8-4-3-5-9-19)25-13-11-21(29)28-16-14-27(15-17-28)20-10-6-7-12-24-20/h3-10,12H,2,11,13-18H2,1H3,(H2,23,25,26)
• InChIKey: JQNXUNSOCFQRCS-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (CID 110953404) is 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCC(=O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is JQNXUNSOCFQRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-2-23-22(26-18-19-8-4-3-5-9-19)25-13-11-21(29)28-16-14-27(15-17-28)20-10-6-7-12-24-20/h3-10,12H,2,11,13-18H2,1H3,(H2,23,25,26).

What are the key properties of 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 394.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 110953404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).