1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine

C17H19N3O2 — CID 12668784

IUPAC1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
SMILESCc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H19N3O2/c1-14-2-4-15(5-3-14)18-10-12-19(13-11-18)16-6-8-17(9-7-16)20(21)22/h2-9H,10-13H2,1H3
InChIKeyVZKYAPZTPLDDDT-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.23
Rot. Bonds3

About 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine

1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine (PubChem CID 12668784) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
PubChem CID12668784
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
SMILESCc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H19N3O2/c1-14-2-4-15(5-3-14)18-10-12-19(13-11-18)16-6-8-17(9-7-16)20(21)22/h2-9H,10-13H2,1H3
InChIKeyVZKYAPZTPLDDDT-UHFFFAOYSA-N
XLogP3.23
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
4-methyl-N-[4-[4-[4-(4-methyl-N-[4-[[4-(4-methyl-N-[4-[4-[4-(4-methyl-N-[4-[[4-(4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-(4-nitrophenyl)piperidin-4-yl]phenyl]anilino)phenyl]methyl]phenyl]anilino)phenyl]-1-(4-nitrophenyl)piperidin-4-yl]phenyl]anilino)phenyl]methyl]phenyl]anilino)phenyl]-1-(4-nitrophenyl)piperidin-4-yl]phenyl]-N-(4-methylphenyl)aniline
CID 101052414

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine (CID 12668784) is 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine is Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine?
The InChIKey is VZKYAPZTPLDDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-14-2-4-15(5-3-14)18-10-12-19(13-11-18)16-6-8-17(9-7-16)20(21)22/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine?
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine has a molecular weight of 297.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 12668784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).