1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine

C21H25N7O2 — CID 73357170

IUPAC1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine
SMILESO=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIInChI=1S/C21H25N7O2/c29-28(30)21-7-3-19(4-8-21)10-12-26-15-13-25(14-16-26)11-9-18-1-5-20(6-2-18)27-17-22-23-24-27/h1-8,17H,9-16H2
InChIKeyPUXFTZRRBCWLRB-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.97
Rot. Bonds8

About 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine

1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine (PubChem CID 73357170) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine
PubChem CID73357170
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine
SMILESO=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIInChI=1S/C21H25N7O2/c29-28(30)21-7-3-19(4-8-21)10-12-26-15-13-25(14-16-26)11-9-18-1-5-20(6-2-18)27-17-22-23-24-27/h1-8,17H,9-16H2
InChIKeyPUXFTZRRBCWLRB-UHFFFAOYSA-N
XLogP1.97
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine (CID 73357170) is 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine is O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-n4cnnn4)cc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine?
The InChIKey is PUXFTZRRBCWLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c29-28(30)21-7-3-19(4-8-21)10-12-26-15-13-25(14-16-26)11-9-18-1-5-20(6-2-18)27-17-22-23-24-27/h1-8,17H,9-16H2.
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine?
1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine has a molecular weight of 407.48 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine is sourced from PubChem (CID 73357170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).