2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone

C15H20N2O3 — CID 114425770

IUPAC2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone
SMILESCCC1CCNC(CC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H20N2O3/c1-2-11-6-7-16-13(8-11)10-15(18)12-4-3-5-14(9-12)17(19)20/h3-5,9,11,13,16H,2,6-8,10H2,1H3
InChIKeyZGQUGRBYMDLHEE-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.95
Rot. Bonds5

About 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone

2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 114425770) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone
PubChem CID114425770
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone
SMILESCCC1CCNC(CC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H20N2O3/c1-2-11-6-7-16-13(8-11)10-15(18)12-4-3-5-14(9-12)17(19)20/h3-5,9,11,13,16H,2,6-8,10H2,1H3
InChIKeyZGQUGRBYMDLHEE-UHFFFAOYSA-N
XLogP2.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(4-ethylphenyl)-2-(4-ethylpiperidin-2-yl)ethanone
CID 114425722
1-(4-ethoxyphenyl)-2-(4-ethylpiperidin-2-yl)ethanone
CID 114425688
2-(4-ethylpiperidin-2-yl)-1-(4-propoxyphenyl)ethanone
CID 114425653
2-(4-ethylpiperidin-2-yl)-1-(4-nitrophenyl)ethanol
CID 114426128
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone
CID 64636417
1-(2,5-difluoro-4-methylphenyl)-2-(4-ethylpiperidin-2-yl)ethanone
CID 114425879
4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114427504
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone (CID 114425770) is 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone is CCC1CCNC(CC(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is ZGQUGRBYMDLHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-11-6-7-16-13(8-11)10-15(18)12-4-3-5-14(9-12)17(19)20/h3-5,9,11,13,16H,2,6-8,10H2,1H3.
What are the key properties of 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone?
2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 276.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 114425770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).