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

C20H33IN4O3 — CID 111776561

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111776561) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111776561
• Molecular Formula: C20H33IN4O3
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC(C)C)NCCCN1C(=O)COc2ccccc21.I
• InChI: InChI=1S/C20H32N4O3.HI/c1-16(2)14-26-13-7-11-23-20(21-3)22-10-6-12-24-17-8-4-5-9-18(17)27-15-19(24)25;/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H2,21,22,23);1H
• InChIKey: QSAQDWWAEPMFIL-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	2.65
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-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (CID 111776561) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

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

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

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

The InChIKey is QSAQDWWAEPMFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-16(2)14-26-13-7-11-23-20(21-3)22-10-6-12-24-17-8-4-5-9-18(17)27-15-19(24)25;/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H2,21,22,23);1H.

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111776561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).