1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C23H34IN5O2 — CID 111414257

About 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111414257) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111414257
• Molecular Formula: C23H34IN5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.18
• IUPAC Name: 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N\C)NCc1ccc(N2CCCC2=O)cc1)c1ccco1.I
• InChI: InChI=1S/C23H33N5O2.HI/c1-4-27(5-2)20(21-8-7-15-30-21)17-26-23(24-3)25-16-18-10-12-19(13-11-18)28-14-6-9-22(28)29;/h7-8,10-13,15,20H,4-6,9,14,16-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: WZXFJLXDIXLHQI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	3.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111414257) is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NCc1ccc(N2CCCC2=O)cc1)c1ccco1.I.

What is the InChIKey of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is WZXFJLXDIXLHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-4-27(5-2)20(21-8-7-15-30-21)17-26-23(24-3)25-16-18-10-12-19(13-11-18)28-14-6-9-22(28)29;/h7-8,10-13,15,20H,4-6,9,14,16-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).