1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C₁₇H₂₈N₄ — CID 110924778

About 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 110924778) has the molecular formula C₁₇H₂₈N₄ and a molecular weight of 288.44 g/mol. Its IUPAC name is 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

• Compound Name: 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
• PubChem CID: 110924778
• Molecular Formula: C₁₇H₂₈N₄
• Molecular Weight: 288.44 g/mol
• Exact Mass: 288.23
• IUPAC Name: 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
• SMILES: CCNC(=NCC(c1ccccc1)N1CCCC1)NCC
• InChI: InChI=1S/C17H28N4/c1-3-18-17(19-4-2)20-14-16(21-12-8-9-13-21)15-10-6-5-7-11-15/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3,(H2,18,19,20)
• InChIKey: KDVAVGRFNTZIIG-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?

The IUPAC name of 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 110924778) is 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

What is the SMILES notation for 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?

The canonical SMILES for 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is CCNC(=NCC(c1ccccc1)N1CCCC1)NCC.

What is the InChIKey of 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?

The InChIKey is KDVAVGRFNTZIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-3-18-17(19-4-2)20-14-16(21-12-8-9-13-21)15-10-6-5-7-11-15/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3,(H2,18,19,20).

What are the key properties of 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?

1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 110924778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110924778 — identifiers, structure, computed properties (public domain)

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