2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C23H40IN5O — CID 111147792

About 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147792) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111147792
• Molecular Formula: C23H40IN5O
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(Cc1ccccc1)N(CC)CC)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C23H39N5O.HI/c1-4-24-23(25-15-11-17-28-16-10-14-22(28)29)26-19-21(27(5-2)6-3)18-20-12-8-7-9-13-20;/h7-9,12-13,21H,4-6,10-11,14-19H2,1-3H3,(H2,24,25,26);1H
• InChIKey: HSZDZHSSDNGOAE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147792) is 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(Cc1ccccc1)N(CC)CC)NCCCN1CCCC1=O.I.

What is the InChIKey of 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is HSZDZHSSDNGOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-4-24-23(25-15-11-17-28-16-10-14-22(28)29)26-19-21(27(5-2)6-3)18-20-12-8-7-9-13-20;/h7-9,12-13,21H,4-6,10-11,14-19H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).