2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine

C25H34N4O5 — CID 86694467

IUPAC2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
SMILESCC(C)(C)OCC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H34N4O5/c1-25(2,3)34-19-24-18-26(14-12-20-4-8-22(9-5-20)28(30)31)16-17-27(24)15-13-21-6-10-23(11-7-21)29(32)33/h4-11,24H,12-19H2,1-3H3
InChIKeyXHHWIDOJQIFJQS-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.09
Rot. Bonds10

About 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine

2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine (PubChem CID 86694467) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
PubChem CID86694467
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
SMILESCC(C)(C)OCC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H34N4O5/c1-25(2,3)34-19-24-18-26(14-12-20-4-8-22(9-5-20)28(30)31)16-17-27(24)15-13-21-6-10-23(11-7-21)29(32)33/h4-11,24H,12-19H2,1-3H3
InChIKeyXHHWIDOJQIFJQS-UHFFFAOYSA-N
XLogP4.09
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine (CID 86694467) is 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine is CC(C)(C)OCC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine?
The InChIKey is XHHWIDOJQIFJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-25(2,3)34-19-24-18-26(14-12-20-4-8-22(9-5-20)28(30)31)16-17-27(24)15-13-21-6-10-23(11-7-21)29(32)33/h4-11,24H,12-19H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine?
2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine has a molecular weight of 470.57 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 86694467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).