tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C20H35IN4O3 — CID 111884456

About tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884456) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111884456
• Molecular Formula: C20H35IN4O3
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.18
• IUPAC Name: tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)(C)c1ccc(OC)cc1.I
• InChI: InChI=1S/C20H34N4O3.HI/c1-19(2,3)27-18(25)23-13-12-22-17(21-6)24-14-20(4,5)15-8-10-16(26-7)11-9-15;/h8-11H,12-14H2,1-7H3,(H,23,25)(H2,21,22,24);1H
• InChIKey: FUKDWVKOUZEWOV-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
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 tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884456) is tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)(C)c1ccc(OC)cc1.I.

What is the InChIKey of tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is FUKDWVKOUZEWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-19(2,3)27-18(25)23-13-12-22-17(21-6)24-14-20(4,5)15-8-10-16(26-7)11-9-15;/h8-11H,12-14H2,1-7H3,(H,23,25)(H2,21,22,24);1H.

What are the key properties of tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).