1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H30BrIN4O — CID 111293294

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

1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111293294) has the molecular formula C18H30BrIN4O and a molecular weight of 525.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111293294
• Molecular Formula: C18H30BrIN4O
• Molecular Weight: 525.27 g/mol
• Exact Mass: 524.06
• IUPAC Name: 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCOCC1)N(C)Cc1ccc(Br)cc1.I
• InChI: InChI=1S/C18H29BrN4O.HI/c1-4-20-18(21-13-15(2)23-9-11-24-12-10-23)22(3)14-16-5-7-17(19)8-6-16;/h5-8,15H,4,9-14H2,1-3H3,(H,20,21);1H
• InChIKey: UQYFFAPWSDDRNP-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.27
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
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-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111293294) is 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)N(C)Cc1ccc(Br)cc1.I.

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

The InChIKey is UQYFFAPWSDDRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O.HI/c1-4-20-18(21-13-15(2)23-9-11-24-12-10-23)22(3)14-16-5-7-17(19)8-6-16;/h5-8,15H,4,9-14H2,1-3H3,(H,20,21);1H.

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

1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 525.27 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111293294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).