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

C23H38IN5O — CID 111567656

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

1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111567656) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111567656
• Molecular Formula: C23H38IN5O
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCC1CCCCN1CCN/C(=N\C)NCc1ccc(CN2CCCC2=O)cc1.I
• InChI: InChI=1S/C23H37N5O.HI/c1-3-21-7-4-5-14-27(21)16-13-25-23(24-2)26-17-19-9-11-20(12-10-19)18-28-15-6-8-22(28)29;/h9-12,21H,3-8,13-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: ZXNJOGZEAOVJLR-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.36
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-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111567656) is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCC1CCCCN1CCN/C(=N\C)NCc1ccc(CN2CCCC2=O)cc1.I.

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

The InChIKey is ZXNJOGZEAOVJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-3-21-7-4-5-14-27(21)16-13-25-23(24-2)26-17-19-9-11-20(12-10-19)18-28-15-6-8-22(28)29;/h9-12,21H,3-8,13-18H2,1-2H3,(H2,24,25,26);1H.

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

1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111567656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).