tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C23H38IN5O3 — CID 111668659

About tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111668659) has the molecular formula C23H38IN5O3 and a molecular weight of 559.49 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111668659
• Molecular Formula: C23H38IN5O3
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.20
• IUPAC Name: tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCCN(C(=O)OC(C)(C)C)C1CC1.I
• InChI: InChI=1S/C23H37N5O3.HI/c1-23(2,3)31-22(30)28(19-10-11-19)15-14-26-21(24-4)25-13-12-17-8-7-9-18(16-17)20(29)27(5)6;/h7-9,16,19H,10-15H2,1-6H3,(H2,24,25,26);1H
• InChIKey: GLRZTKVQUOZCLO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111668659) is tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCCN(C(=O)OC(C)(C)C)C1CC1.I.

What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is GLRZTKVQUOZCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3.HI/c1-23(2,3)31-22(30)28(19-10-11-19)15-14-26-21(24-4)25-13-12-17-8-7-9-18(16-17)20(29)27(5)6;/h7-9,16,19H,10-15H2,1-6H3,(H2,24,25,26);1H.

What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111668659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).