1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C21H34IN5O2 — CID 111929270

About 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111929270) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111929270
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCC(=O)N1CCCC1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-2-22-21(24-16-20(27)26-9-3-4-10-26)23-15-18-5-7-19(8-6-18)17-25-11-13-28-14-12-25;/h5-8H,2-4,9-17H2,1H3,(H2,22,23,24);1H
• InChIKey: HSOWZXBJSNQQOA-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111929270) is 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCC(=O)N1CCCC1.I.

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

The InChIKey is HSOWZXBJSNQQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-2-22-21(24-16-20(27)26-9-3-4-10-26)23-15-18-5-7-19(8-6-18)17-25-11-13-28-14-12-25;/h5-8H,2-4,9-17H2,1H3,(H2,22,23,24);1H.

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

1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111929270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).