tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate

C27H52N2O8 — CID 158067322

About tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 158067322) has the molecular formula C27H52N2O8 and a molecular weight of 532.72 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate
• PubChem CID: 158067322
• Molecular Formula: C27H52N2O8
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.37
• IUPAC Name: tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate
• SMILES: C#CCOCCOCCOCCOCCN(CCOCCCC)CCOCCN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H52N2O8/c1-7-9-15-32-17-11-29(12-18-33-16-10-28(6)26(30)37-27(3,4)5)13-19-34-21-23-36-25-24-35-22-20-31-14-8-2/h2H,7,9-25H2,1,3-6H3
• InChIKey: YVLSWNSLHWXFEE-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 88.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate (CID 158067322) is tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate is C#CCOCCOCCOCCOCCN(CCOCCCC)CCOCCN(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate?

The InChIKey is YVLSWNSLHWXFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O8/c1-7-9-15-32-17-11-29(12-18-33-16-10-28(6)26(30)37-27(3,4)5)13-19-34-21-23-36-25-24-35-22-20-31-14-8-2/h2H,7,9-25H2,1,3-6H3.

What are the key properties of tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 532.72 g/mol, XLogP of 2.69, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 158067322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).