1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine

C17H20N4O2 — CID 4555938

IUPAC1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine
SMILESCc1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(C)c1
InChIInChI=1S/C17H20N4O2/c1-13-5-6-15(14(2)12-13)19-8-10-20(11-9-19)17-16(21(22)23)4-3-7-18-17/h3-7,12H,8-11H2,1-2H3
InChIKeyRUXJQRMOHFTVDC-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.93
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine

1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 4555938) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID4555938
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine
SMILESCc1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(C)c1
InChIInChI=1S/C17H20N4O2/c1-13-5-6-15(14(2)12-13)19-8-10-20(11-9-19)17-16(21(22)23)4-3-7-18-17/h3-7,12H,8-11H2,1-2H3
InChIKeyRUXJQRMOHFTVDC-UHFFFAOYSA-N
XLogP2.93
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine (CID 4555938) is 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine is Cc1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is RUXJQRMOHFTVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-5-6-15(14(2)12-13)19-8-10-20(11-9-19)17-16(21(22)23)4-3-7-18-17/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine?
1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 312.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 4555938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).