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

C23H38IN5O2 — CID 111775061

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

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111775061) has the molecular formula C23H38IN5O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111775061
• Molecular Formula: C23H38IN5O2
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.21
• IUPAC Name: 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1C(=O)COc2ccccc21)NCCCN1CCCCCC1.I
• InChI: InChI=1S/C23H37N5O2.HI/c1-2-24-23(25-13-9-17-27-15-7-3-4-8-16-27)26-14-10-18-28-20-11-5-6-12-21(20)30-19-22(28)29;/h5-6,11-12H,2-4,7-10,13-19H2,1H3,(H2,24,25,26);1H
• InChIKey: ZJPZEOXIPODBHP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	3.24
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 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (CID 111775061) is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1C(=O)COc2ccccc21)NCCCN1CCCCCC1.I.

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

The InChIKey is ZJPZEOXIPODBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.HI/c1-2-24-23(25-13-9-17-27-15-7-3-4-8-16-27)26-14-10-18-28-20-11-5-6-12-21(20)30-19-22(28)29;/h5-6,11-12H,2-4,7-10,13-19H2,1H3,(H2,24,25,26);1H.

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

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111775061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).