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

C21H27N3O2 — CID 10473287

IUPAC1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine
SMILESO=[N+]([O-])c1ccccc1CCN1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c25-24(26)21-11-5-4-10-20(21)12-14-23-17-15-22(16-18-23)13-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11H,6,9,12-18H2
InChIKeyFSMJTIORYULTNT-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.39
Rot. Bonds8

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

1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine (PubChem CID 10473287) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine
PubChem CID10473287
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine
SMILESO=[N+]([O-])c1ccccc1CCN1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c25-24(26)21-11-5-4-10-20(21)12-14-23-17-15-22(16-18-23)13-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11H,6,9,12-18H2
InChIKeyFSMJTIORYULTNT-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-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine?
The IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine (CID 10473287) is 1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine is O=[N+]([O-])c1ccccc1CCN1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine?
The InChIKey is FSMJTIORYULTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-24(26)21-11-5-4-10-20(21)12-14-23-17-15-22(16-18-23)13-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11H,6,9,12-18H2.
What are the key properties of 1-[2-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine?
1-[2-(2-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-(2-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 10473287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).