2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H25IN4O2S — CID 111775461

About 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111775461) has the molecular formula C19H25IN4O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111775461
• Molecular Formula: C19H25IN4O2S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.07
• IUPAC Name: 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1C(=O)COc2ccccc21)NCCc1cccs1.I
• InChI: InChI=1S/C19H24N4O2S.HI/c1-20-19(22-11-9-15-6-4-13-26-15)21-10-5-12-23-16-7-2-3-8-17(16)25-14-18(23)24;/h2-4,6-8,13H,5,9-12,14H2,1H3,(H2,20,21,22);1H
• InChIKey: KSVUTOQWCPLQBZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111775461) is 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCN1C(=O)COc2ccccc21)NCCc1cccs1.I.

What is the InChIKey of 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is KSVUTOQWCPLQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.HI/c1-20-19(22-11-9-15-6-4-13-26-15)21-10-5-12-23-16-7-2-3-8-17(16)25-14-18(23)24;/h2-4,6-8,13H,5,9-12,14H2,1H3,(H2,20,21,22);1H.

What are the key properties of 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 500.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111775461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).