1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine

C21H27N3O2 — CID 10338172

IUPAC1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine
SMILESO=[N+]([O-])c1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2/c25-24(26)21-10-4-8-20(18-21)11-13-23-16-14-22(15-17-23)12-5-9-19-6-2-1-3-7-19/h1-4,6-8,10,18H,5,9,11-17H2
InChIKeyXSRNARMVVHYSOO-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.39
Rot. Bonds8

About 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine

1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine (PubChem CID 10338172) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine
PubChem CID10338172
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine
SMILESO=[N+]([O-])c1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2/c25-24(26)21-10-4-8-20(18-21)11-13-23-16-14-22(15-17-23)12-5-9-19-6-2-1-3-7-19/h1-4,6-8,10,18H,5,9,11-17H2
InChIKeyXSRNARMVVHYSOO-UHFFFAOYSA-N
XLogP3.39
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine?
The IUPAC name of 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine (CID 10338172) is 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine?
The canonical SMILES for 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine is O=[N+]([O-])c1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine?
The InChIKey is XSRNARMVVHYSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-24(26)21-10-4-8-20(18-21)11-13-23-16-14-22(15-17-23)12-5-9-19-6-2-1-3-7-19/h1-4,6-8,10,18H,5,9,11-17H2.
What are the key properties of 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine?
1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine has a molecular weight of 353.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 10338172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).