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

C22H32IN5O — CID 111193149

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

1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111193149) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111193149
• Molecular Formula: C22H32IN5O
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCc1ccccn1.I
• InChI: InChI=1S/C22H31N5O.HI/c1-2-23-22(25-11-9-21-8-3-4-10-24-21)26-17-19-6-5-7-20(16-19)18-27-12-14-28-15-13-27;/h3-8,10,16H,2,9,11-15,17-18H2,1H3,(H2,23,25,26);1H
• InChIKey: ULCYIVFALWOWQC-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	2.83
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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111193149) is 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCc1ccccn1.I.

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

The InChIKey is ULCYIVFALWOWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-2-23-22(25-11-9-21-8-3-4-10-24-21)26-17-19-6-5-7-20(16-19)18-27-12-14-28-15-13-27;/h3-8,10,16H,2,9,11-15,17-18H2,1H3,(H2,23,25,26);1H.

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

1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111193149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).