1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

C22H45N5O2 — CID 111658890

About 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111658890) has the molecular formula C22H45N5O2 and a molecular weight of 411.64 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
• PubChem CID: 111658890
• Molecular Formula: C22H45N5O2
• Molecular Weight: 411.64 g/mol
• Exact Mass: 411.36
• IUPAC Name: 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC(C(CC)CC)N1CCCC1
• InChI: InChI=1S/C22H45N5O2/c1-5-19(6-2)20(27-10-8-9-11-27)16-24-21(23-7-3)25-17-22(4,28)18-26-12-14-29-15-13-26/h19-20,28H,5-18H2,1-4H3,(H2,23,24,25)
• InChIKey: FIJQZPMNHVHPEM-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 72.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?

The IUPAC name of 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111658890) is 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

What is the SMILES notation for 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?

The canonical SMILES for 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC(C(CC)CC)N1CCCC1.

What is the InChIKey of 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?

The InChIKey is FIJQZPMNHVHPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O2/c1-5-19(6-2)20(27-10-8-9-11-27)16-24-21(23-7-3)25-17-22(4,28)18-26-12-14-29-15-13-26/h19-20,28H,5-18H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?

1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 411.64 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111658890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).