1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine

C16H18N4O3 — CID 4877616

IUPAC1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1
InChIInChI=1S/C16H18N4O3/c1-23-15-5-2-13(3-6-15)18-8-10-19(11-9-18)14-4-7-16(17-12-14)20(21)22/h2-7,12H,8-11H2,1H3
InChIKeyFMEKTKQDRRBEMR-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.33
Rot. Bonds4

About 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine

1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine (PubChem CID 4877616) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine
PubChem CID4877616
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1
InChIInChI=1S/C16H18N4O3/c1-23-15-5-2-13(3-6-15)18-8-10-19(11-9-18)14-4-7-16(17-12-14)20(21)22/h2-7,12H,8-11H2,1H3
InChIKeyFMEKTKQDRRBEMR-UHFFFAOYSA-N
XLogP2.33
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine (CID 4877616) is 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine is COc1ccc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine?
The InChIKey is FMEKTKQDRRBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-23-15-5-2-13(3-6-15)18-8-10-19(11-9-18)14-4-7-16(17-12-14)20(21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine?
1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine has a molecular weight of 314.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(6-nitro-3-pyridinyl)piperazine is sourced from PubChem (CID 4877616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).