tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate

C34H40N2O7 — CID 166529886

About tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate (PubChem CID 166529886) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate
• PubChem CID: 166529886
• Molecular Formula: C34H40N2O7
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.28
• IUPAC Name: tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate
• SMILES: CCc1c(OCc2ccccc2)cc(OCC2COCCO2)nc1C#Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H40N2O7/c1-5-29-30(16-13-25-11-14-27(15-12-25)39-18-17-35-33(37)43-34(2,3)4)36-32(42-24-28-23-38-19-20-40-28)21-31(29)41-22-26-9-7-6-8-10-26/h6-12,14-15,21,28H,5,17-20,22-24H2,1-4H3,(H,35,37)
• InChIKey: AYENGNVQQWQCBI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 97.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate (CID 166529886) is tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate is CCc1c(OCc2ccccc2)cc(OCC2COCCO2)nc1C#Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate?

The InChIKey is AYENGNVQQWQCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-5-29-30(16-13-25-11-14-27(15-12-25)39-18-17-35-33(37)43-34(2,3)4)36-32(42-24-28-23-38-19-20-40-28)21-31(29)41-22-26-9-7-6-8-10-26/h6-12,14-15,21,28H,5,17-20,22-24H2,1-4H3,(H,35,37).

What are the key properties of tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate?

tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate has a molecular weight of 588.70 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 166529886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).