1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine

C18H21N3O2 — CID 782152

IUPAC1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine
SMILESCc1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H21N3O2/c1-15-6-8-17(9-7-15)20-12-10-19(11-13-20)14-16-4-2-3-5-18(16)21(22)23/h2-9H,10-14H2,1H3
InChIKeyPPBMIUYVKOPPTF-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.23
Rot. Bonds4

About 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine

1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 782152) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID782152
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine
SMILESCc1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H21N3O2/c1-15-6-8-17(9-7-15)20-12-10-19(11-13-20)14-16-4-2-3-5-18(16)21(22)23/h2-9H,10-14H2,1H3
InChIKeyPPBMIUYVKOPPTF-UHFFFAOYSA-N
XLogP3.23
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine (CID 782152) is 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine is Cc1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is PPBMIUYVKOPPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-15-6-8-17(9-7-15)20-12-10-19(11-13-20)14-16-4-2-3-5-18(16)21(22)23/h2-9H,10-14H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine?
1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine has a molecular weight of 311.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 782152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).