tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate

C27H51N3O8 — CID 176953652

About tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate (PubChem CID 176953652) has the molecular formula C27H51N3O8 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate
• PubChem CID: 176953652
• Molecular Formula: C27H51N3O8
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.37
• IUPAC Name: tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate
• SMILES: C#CCOCCOCCOCCOCCOCCOCCN1CCN(CCCNC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H51N3O8/c1-5-14-32-16-18-34-20-22-36-24-25-37-23-21-35-19-17-33-15-13-30-11-9-29(10-12-30)8-6-7-28-26(31)38-27(2,3)4/h1H,6-25H2,2-4H3,(H,28,31)
• InChIKey: PVZQAZNOTBIEAG-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 100.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate (CID 176953652) is tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate is C#CCOCCOCCOCCOCCOCCOCCN1CCN(CCCNC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate?

The InChIKey is PVZQAZNOTBIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O8/c1-5-14-32-16-18-34-20-22-36-24-25-37-23-21-35-19-17-33-15-13-30-11-9-29(10-12-30)8-6-7-28-26(31)38-27(2,3)4/h1H,6-25H2,2-4H3,(H,28,31).

What are the key properties of tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate?

tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 545.72 g/mol, XLogP of 1.25, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 176953652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).