1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C19H37N7O — CID 111655618

About 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111655618) has the molecular formula C19H37N7O and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
• PubChem CID: 111655618
• Molecular Formula: C19H37N7O
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.31
• IUPAC Name: 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC(C)N1CCN(CC)CC1
• InChI: InChI=1S/C19H37N7O/c1-6-20-18(22-15-19(4,27)17-13-23-24(5)14-17)21-12-16(3)26-10-8-25(7-2)9-11-26/h13-14,16,27H,6-12,15H2,1-5H3,(H2,20,21,22)
• InChIKey: JAWWAPVEWQOLGR-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 80.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.55
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	3
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 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111655618) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC(C)N1CCN(CC)CC1.

What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?

The InChIKey is JAWWAPVEWQOLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O/c1-6-20-18(22-15-19(4,27)17-13-23-24(5)14-17)21-12-16(3)26-10-8-25(7-2)9-11-26/h13-14,16,27H,6-12,15H2,1-5H3,(H2,20,21,22).

What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 379.55 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111655618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).