tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C17H27ClIN5O3 — CID 109466977

About tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466977) has the molecular formula C17H27ClIN5O3 and a molecular weight of 511.79 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• PubChem CID: 109466977
• Molecular Formula: C17H27ClIN5O3
• Molecular Weight: 511.79 g/mol
• Exact Mass: 511.08
• IUPAC Name: tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• SMILES: C/N=C(\NCCOc1ncccc1Cl)NC1CN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C17H26ClN5O3.HI/c1-17(2,3)26-16(24)23-10-12(11-23)22-15(19-4)21-8-9-25-14-13(18)6-5-7-20-14;/h5-7,12H,8-11H2,1-4H3,(H2,19,21,22);1H
• InChIKey: FGDGYHHIKUUHRY-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 88.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466977) is tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCCOc1ncccc1Cl)NC1CN(C(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The InChIKey is FGDGYHHIKUUHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O3.HI/c1-17(2,3)26-16(24)23-10-12(11-23)22-15(19-4)21-8-9-25-14-13(18)6-5-7-20-14;/h5-7,12H,8-11H2,1-4H3,(H2,19,21,22);1H.

What are the key properties of tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 511.79 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).