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

C27H38IN5O — CID 111393616

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

1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393616) has the molecular formula C27H38IN5O and a molecular weight of 575.54 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111393616
• Molecular Formula: C27H38IN5O
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.21
• IUPAC Name: 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1ccc(CN2CCCC2=O)cc1.I
• InChI: InChI=1S/C27H37N5O.HI/c1-2-28-27(29-18-22-7-11-24(12-8-22)20-31-15-3-4-16-31)30-19-23-9-13-25(14-10-23)21-32-17-5-6-26(32)33;/h7-14H,2-6,15-21H2,1H3,(H2,28,29,30);1H
• InChIKey: FLJVHBJVOKJMOT-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	4.28
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-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393616) is 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1ccc(CN2CCCC2=O)cc1.I.

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

The InChIKey is FLJVHBJVOKJMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O.HI/c1-2-28-27(29-18-22-7-11-24(12-8-22)20-31-15-3-4-16-31)30-19-23-9-13-25(14-10-23)21-32-17-5-6-26(32)33;/h7-14H,2-6,15-21H2,1H3,(H2,28,29,30);1H.

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

1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).