1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane

C52H88N6O6 — CID 157252375

About 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane

1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane (PubChem CID 157252375) has the molecular formula C52H88N6O6 and a molecular weight of 900.35 g/mol. Its IUPAC name is 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane.

Molecular Properties

• Compound Name: 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane
• PubChem CID: 157252375
• Molecular Formula: C52H88N6O6
• Molecular Weight: 900.35 g/mol
• Exact Mass: 899.72
• IUPAC Name: 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane
• SMILES: C.C.CC(C)(C)c1ccc(OCCOCCOCCN=[N+]=[N-])cc1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1C(C)(C)C.[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C21H35N3O.C16H25N3O3.C13H20O2.2CH4/c1-21(2,3)19-7-6-18(16-20(19)25-5)23-10-8-17(9-11-23)24-14-12-22(4)13-15-24;1-16(2,3)14-4-6-15(7-5-14)22-13-12-21-11-10-20-9-8-18-19-17;1-13(2,3)11-5-7-12(8-6-11)15-10-9-14-4;;/h6-7,16-17H,8-15H2,1-5H3;4-7H,8-13H2,1-3H3;5-8H,9-10H2,1-4H3;2*1H4/i;;4D3,9D2,10D2
• InChIKey: AWMJGQPXZKFOMT-LBUJOQJLSA-N
• XLogP: 11.20
• TPSA: 113.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.35
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane?

The IUPAC name of 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane (CID 157252375) is 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane.

What is the SMILES notation for 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane?

The canonical SMILES for 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane is C.C.CC(C)(C)c1ccc(OCCOCCOCCN=[N+]=[N-])cc1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1C(C)(C)C.[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane?

The InChIKey is AWMJGQPXZKFOMT-LBUJOQJLSA-N. The full InChI is InChI=1S/C21H35N3O.C16H25N3O3.C13H20O2.2CH4/c1-21(2,3)19-7-6-18(16-20(19)25-5)23-10-8-17(9-11-23)24-14-12-22(4)13-15-24;1-16(2,3)14-4-6-15(7-5-14)22-13-12-21-11-10-20-9-8-18-19-17;1-13(2,3)11-5-7-12(8-6-11)15-10-9-14-4;;/h6-7,16-17H,8-15H2,1-5H3;4-7H,8-13H2,1-3H3;5-8H,9-10H2,1-4H3;2*1H4/i;;4D3,9D2,10D2;;.

What are the key properties of 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane?

1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane has a molecular weight of 900.35 g/mol, XLogP of 11.20, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-tert-butylbenzene;1-[1-(4-tert-butyl-3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine;1-tert-butyl-4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]benzene;methane is sourced from PubChem (CID 157252375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).