1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone

C15H20N2O4 — CID 78762245

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
SMILESCC1CCCC(C)N1C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11-5-3-6-12(2)16(11)15(18)10-21-14-8-4-7-13(9-14)17(19)20/h4,7-9,11-12H,3,5-6,10H2,1-2H3
InChIKeyMALSETPBOXOIGJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.76
Rot. Bonds4

About 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone (PubChem CID 78762245) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
PubChem CID78762245
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
SMILESCC1CCCC(C)N1C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11-5-3-6-12(2)16(11)15(18)10-21-14-8-4-7-13(9-14)17(19)20/h4,7-9,11-12H,3,5-6,10H2,1-2H3
InChIKeyMALSETPBOXOIGJ-UHFFFAOYSA-N
XLogP2.76
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.76
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-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
N-[3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 95567750
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843734
2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
CID 38113514
N-(2-methylcyclohexyl)-2-(3-nitrophenoxy)acetamide
CID 18077039
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one
CID 112786090
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119434490

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone (CID 78762245) is 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone is CC1CCCC(C)N1C(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone?
The InChIKey is MALSETPBOXOIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-5-3-6-12(2)16(11)15(18)10-21-14-8-4-7-13(9-14)17(19)20/h4,7-9,11-12H,3,5-6,10H2,1-2H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone has a molecular weight of 292.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 78762245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).