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

C24H33IN4O — CID 111635443

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

1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111635443) has the molecular formula C24H33IN4O and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111635443
• Molecular Formula: C24H33IN4O
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NCc1ccccc1CC.I
• InChI: InChI=1S/C24H32N4O.HI/c1-3-21-8-5-6-9-22(21)17-27-24(25-4-2)26-16-19-11-13-20(14-12-19)18-28-15-7-10-23(28)29;/h5-6,8-9,11-14H,3-4,7,10,15-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: BSIPTZXNOZZFDZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111635443) is 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NCc1ccccc1CC.I.

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

The InChIKey is BSIPTZXNOZZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O.HI/c1-3-21-8-5-6-9-22(21)17-27-24(25-4-2)26-16-19-11-13-20(14-12-19)18-28-15-7-10-23(28)29;/h5-6,8-9,11-14H,3-4,7,10,15-18H2,1-2H3,(H2,25,26,27);1H.

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

1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111635443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).