tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H28IN7O2 — CID 111884924

About tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884924) has the molecular formula C18H28IN7O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111884924
• Molecular Formula: C18H28IN7O2
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.13
• IUPAC Name: tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(-n2ccnc2)nc1.I
• InChI: InChI=1S/C18H27N7O2.HI/c1-18(2,3)27-17(26)22-8-7-21-16(19-4)24-12-14-5-6-15(23-11-14)25-10-9-20-13-25;/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,22,26)(H2,19,21,24);1H
• InChIKey: ILSKZYJOGNWUDB-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884924) is tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(-n2ccnc2)nc1.I.

What is the InChIKey of tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is ILSKZYJOGNWUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2.HI/c1-18(2,3)27-17(26)22-8-7-21-16(19-4)24-12-14-5-6-15(23-11-14)25-10-9-20-13-25;/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,22,26)(H2,19,21,24);1H.

What are the key properties of tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).