3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine

C16H24N4O2 — CID 2867456

IUPAC3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1
InChIInChI=1S/C16H24N4O2/c1-13-12-19(10-7-17-13)14-5-6-15(20(21)22)16(11-14)18-8-3-2-4-9-18/h5-6,11,13,17H,2-4,7-10,12H2,1H3
InChIKeyAAKIMHLJHRBNET-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.38
Rot. Bonds3

About 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine

3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine (PubChem CID 2867456) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
PubChem CID2867456
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1
InChIInChI=1S/C16H24N4O2/c1-13-12-19(10-7-17-13)14-5-6-15(20(21)22)16(11-14)18-8-3-2-4-9-18/h5-6,11,13,17H,2-4,7-10,12H2,1H3
InChIKeyAAKIMHLJHRBNET-UHFFFAOYSA-N
XLogP2.38
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
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 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The IUPAC name of 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine (CID 2867456) is 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine.
What is the SMILES notation for 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The canonical SMILES for 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine is CC1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1.
What is the InChIKey of 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The InChIKey is AAKIMHLJHRBNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-13-12-19(10-7-17-13)14-5-6-15(20(21)22)16(11-14)18-8-3-2-4-9-18/h5-6,11,13,17H,2-4,7-10,12H2,1H3.
What are the key properties of 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine has a molecular weight of 304.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine is sourced from PubChem (CID 2867456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).