tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate

C27H42N4O4 — CID 170522309

About tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate (PubChem CID 170522309) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 170522309
• Molecular Formula: C27H42N4O4
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.32
• IUPAC Name: tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate
• SMILES: CCCCCCCCCCc1ccc(-c2noc(CCNC(=O)CNC(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C27H42N4O4/c1-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)25-30-24(35-31-25)18-19-28-23(32)20-29-26(33)34-27(2,3)4/h14-17H,5-13,18-20H2,1-4H3,(H,28,32)(H,29,33)
• InChIKey: BQAZMIIBGSVPPQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate (CID 170522309) is tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate is CCCCCCCCCCc1ccc(-c2noc(CCNC(=O)CNC(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate?

The InChIKey is BQAZMIIBGSVPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)25-30-24(35-31-25)18-19-28-23(32)20-29-26(33)34-27(2,3)4/h14-17H,5-13,18-20H2,1-4H3,(H,28,32)(H,29,33).

What are the key properties of tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 486.66 g/mol, XLogP of 5.60, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 170522309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).