2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone

C15H19ClN2O4 — CID 4780114

IUPAC2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H19ClN2O4/c1-10-5-11(2)8-17(7-10)15(19)9-22-14-4-3-12(18(20)21)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3
InChIKeyLGHLPEHVGGSYMK-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.13
Rot. Bonds4

About 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 4780114) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID4780114
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H19ClN2O4/c1-10-5-11(2)8-17(7-10)15(19)9-22-14-4-3-12(18(20)21)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3
InChIKeyLGHLPEHVGGSYMK-UHFFFAOYSA-N
XLogP3.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.13
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

2-(2-Chloro-4-nitrophenoxy)-1-(2,3-dihydroindol-1-yl)ethanone
CID 3974490
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4780067
2-(2-chloro-4-nitrophenoxy)-N-(2-phenylethyl)acetamide
CID 3995786
1-[(4-Chloro-2-nitrophenoxy)acetyl]piperidine
CID 972424
2-(2-Chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 4780069
N-[3-(2-chloro-4-nitrophenoxy)propyl]acetamide
CID 309163
2-(2-Chloro-4-nitrophenoxy)-1-(morpholin-4-yl)ethan-1-one
CID 286826
2-[[2-(2-chloro-4-nitrophenoxy)acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 4779957
2-(2-chloro-4-nitrophenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 4875697
2-(2-Chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2869150
2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4780823
2-(2-Chlorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 26556471

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 4780114) is 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is LGHLPEHVGGSYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-10-5-11(2)8-17(7-10)15(19)9-22-14-4-3-12(18(20)21)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 326.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4780114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).