1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine

C20H24BrN3O2 — CID 67513412

IUPAC1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
SMILESO=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H24BrN3O2/c21-19-5-1-17(2-6-19)9-11-22-13-15-23(16-14-22)12-10-18-3-7-20(8-4-18)24(25)26/h1-8H,9-16H2
InChIKeyHATMFSKQAITDIR-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.76
Rot. Bonds7

About 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine

1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine (PubChem CID 67513412) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
PubChem CID67513412
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
SMILESO=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H24BrN3O2/c21-19-5-1-17(2-6-19)9-11-22-13-15-23(16-14-22)12-10-18-3-7-20(8-4-18)24(25)26/h1-8H,9-16H2
InChIKeyHATMFSKQAITDIR-UHFFFAOYSA-N
XLogP3.76
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
CID 48939342
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline
CID 11454454
2-cyclopropyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 86694464
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine (CID 67513412) is 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine is O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine?
The InChIKey is HATMFSKQAITDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c21-19-5-1-17(2-6-19)9-11-22-13-15-23(16-14-22)12-10-18-3-7-20(8-4-18)24(25)26/h1-8H,9-16H2.
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine?
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine has a molecular weight of 418.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 67513412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).