1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide

C24H40IN5O2 — CID 111827860

About 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111827860) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111827860
• Molecular Formula: C24H40IN5O2
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(NC(C)c2ccccc2)CCOCC1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C24H39N5O2.HI/c1-3-25-23(26-14-8-16-29-15-7-11-22(29)30)27-19-24(12-17-31-18-13-24)28-20(2)21-9-5-4-6-10-21;/h4-6,9-10,20,28H,3,7-8,11-19H2,1-2H3,(H2,25,26,27);1H
• InChIKey: MHSHUOXCMNAAOZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111827860) is 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(NC(C)c2ccccc2)CCOCC1)NCCCN1CCCC1=O.I.

What is the InChIKey of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is MHSHUOXCMNAAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-3-25-23(26-14-8-16-29-15-7-11-22(29)30)27-19-24(12-17-31-18-13-24)28-20(2)21-9-5-4-6-10-21;/h4-6,9-10,20,28H,3,7-8,11-19H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111827860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).