1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone

C16H22N2O4 — CID 78801167

IUPAC1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCCC1CCCCN1C(=O)COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-3-13-6-4-5-9-17(13)16(19)11-22-15-8-7-12(2)10-14(15)18(20)21/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKeyRCTKHVJPKHRFOZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.07
Rot. Bonds5

About 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone

1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone (PubChem CID 78801167) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
PubChem CID78801167
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCCC1CCCCN1C(=O)COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-3-13-6-4-5-9-17(13)16(19)11-22-15-8-7-12(2)10-14(15)18(20)21/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKeyRCTKHVJPKHRFOZ-UHFFFAOYSA-N
XLogP3.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
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-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
2-(2,4-dimethylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112977889
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935
methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
CID 8561350
2-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 4051969
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991216
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
2-(2,4-dibromophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 42885187
2-(2,3-dichlorophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 17249017
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2381992

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone (CID 78801167) is 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone is CCC1CCCCN1C(=O)COc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The InChIKey is RCTKHVJPKHRFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-13-6-4-5-9-17(13)16(19)11-22-15-8-7-12(2)10-14(15)18(20)21/h7-8,10,13H,3-6,9,11H2,1-2H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone has a molecular weight of 306.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 78801167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).