2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone

C16H22N2O4 — CID 17413599

IUPAC2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C)c(OCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O4/c1-11-4-6-17(7-5-11)15(19)10-22-16-13(3)8-12(2)9-14(16)18(20)21/h8-9,11H,4-7,10H2,1-3H3
InChIKeyCEUJEIACCODYIV-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.85
Rot. Bonds4

About 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone

2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 17413599) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID17413599
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C)c(OCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O4/c1-11-4-6-17(7-5-11)15(19)10-22-16-13(3)8-12(2)9-14(16)18(20)21/h8-9,11H,4-7,10H2,1-3H3
InChIKeyCEUJEIACCODYIV-UHFFFAOYSA-N
XLogP2.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.85
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-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
2-(3,5-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 21173488
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
CID 8561350
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-(2,6-dibromophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 60594267
2-(2-acetyl-4-methyl-6-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264457
2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 27143021
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124779
N-(4-acetamidophenyl)-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 23989229
6-chloro-4-methyl-7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 7954018

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone (CID 17413599) is 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone is Cc1cc(C)c(OCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is CEUJEIACCODYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-4-6-17(7-5-11)15(19)10-22-16-13(3)8-12(2)9-14(16)18(20)21/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone?
2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 306.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 17413599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).