tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide

C20H34IN5O4 — CID 111167622

About tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 111167622) has the molecular formula C20H34IN5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
• PubChem CID: 111167622
• Molecular Formula: C20H34IN5O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.17
• IUPAC Name: tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
• SMILES: CCN/C(=N\CCN(C)C(=O)OC(C)(C)C)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C20H33N5O4.HI/c1-6-21-18(22-9-10-23(5)19(27)29-20(2,3)4)25-13-11-24(12-14-25)17(26)16-8-7-15-28-16;/h7-8,15H,6,9-14H2,1-5H3,(H,21,22);1H
• InChIKey: DILYIOABKGFBSC-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 111167622) is tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CCN(C)C(=O)OC(C)(C)C)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?

The InChIKey is DILYIOABKGFBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4.HI/c1-6-21-18(22-9-10-23(5)19(27)29-20(2,3)4)25-13-11-24(12-14-25)17(26)16-8-7-15-28-16;/h7-8,15H,6,9-14H2,1-5H3,(H,21,22);1H.

What are the key properties of tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?

tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111167622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).