2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C21H28ClIN4O — CID 111175853

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111175853) has the molecular formula C21H28ClIN4O and a molecular weight of 514.84 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111175853
• Molecular Formula: C21H28ClIN4O
• Molecular Weight: 514.84 g/mol
• Exact Mass: 514.10
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(N2CCOCC2)cc1.I
• InChI: InChI=1S/C21H27ClN4O.HI/c1-2-23-21(25-16-18-4-3-5-19(22)14-18)24-15-17-6-8-20(9-7-17)26-10-12-27-13-11-26;/h3-9,14H,2,10-13,15-16H2,1H3,(H2,23,24,25);1H
• InChIKey: USKZXYTWPROAKU-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111175853) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(N2CCOCC2)cc1.I.

What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is USKZXYTWPROAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O.HI/c1-2-23-21(25-16-18-4-3-5-19(22)14-18)24-15-17-6-8-20(9-7-17)26-10-12-27-13-11-26;/h3-9,14H,2,10-13,15-16H2,1H3,(H2,23,24,25);1H.

What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 514.84 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111175853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).