2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine

C21H26N4O4 — CID 60509567

IUPAC2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
SMILESCC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4/c1-17-16-22(12-10-18-2-6-20(7-3-18)24(26)27)14-15-23(17)13-11-19-4-8-21(9-5-19)25(28)29/h2-9,17H,10-16H2,1H3
InChIKeyAOWSHKSCOCMIOV-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.29
Rot. Bonds8

About 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine

2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine (PubChem CID 60509567) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
PubChem CID60509567
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
SMILESCC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4/c1-17-16-22(12-10-18-2-6-20(7-3-18)24(26)27)14-15-23(17)13-11-19-4-8-21(9-5-19)25(28)29/h2-9,17H,10-16H2,1H3
InChIKeyAOWSHKSCOCMIOV-UHFFFAOYSA-N
XLogP3.29
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine?
The IUPAC name of 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine (CID 60509567) is 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine is CC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine?
The InChIKey is AOWSHKSCOCMIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-17-16-22(12-10-18-2-6-20(7-3-18)24(26)27)14-15-23(17)13-11-19-4-8-21(9-5-19)25(28)29/h2-9,17H,10-16H2,1H3.
What are the key properties of 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine?
2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine has a molecular weight of 398.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 60509567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).