1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine

C17H19N3O3 — CID 5134657

IUPAC1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3
InChIKeyAVCKOFMRPAJEPN-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.93
Rot. Bonds4

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

1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine (PubChem CID 5134657) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine
PubChem CID5134657
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3
InChIKeyAVCKOFMRPAJEPN-UHFFFAOYSA-N
XLogP2.93
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine (CID 5134657) is 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine is COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine?
The InChIKey is AVCKOFMRPAJEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine?
1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine has a molecular weight of 313.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 5134657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).