1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C24H34IN5O — CID 111413111

About 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413111) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111413111
• Molecular Formula: C24H34IN5O
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.18
• IUPAC Name: 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(Cc1ccccc1)N(C)C.I
• InChI: InChI=1S/C24H33N5O.HI/c1-25-24(27-18-22(28(2)3)16-19-8-5-4-6-9-19)26-17-20-11-13-21(14-12-20)29-15-7-10-23(29)30;/h4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: USDLRUZVFSITFC-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413111) is 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(Cc1ccccc1)N(C)C.I.

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

The InChIKey is USDLRUZVFSITFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-25-24(27-18-22(28(2)3)16-19-8-5-4-6-9-19)26-17-20-11-13-21(14-12-20)29-15-7-10-23(29)30;/h4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3,(H2,25,26,27);1H.

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

1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).