1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone

C22H26N2O5 — CID 7991216

IUPAC1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1
InChIInChI=1S/C22H26N2O5/c1-3-17-6-4-5-13-23(17)22(25)15-29-21-12-9-18(24(26)27)14-20(21)16-7-10-19(28-2)11-8-16/h7-12,14,17H,3-6,13,15H2,1-2H3/t17-/m1/s1
InChIKeyHMXPAIFFGHDBLJ-QGZVFWFLSA-N
MW398.46 g/mol
LogP4.44
Rot. Bonds7

About 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone

1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone (PubChem CID 7991216) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
PubChem CID7991216
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1
InChIInChI=1S/C22H26N2O5/c1-3-17-6-4-5-13-23(17)22(25)15-29-21-12-9-18(24(26)27)14-20(21)16-7-10-19(28-2)11-8-16/h7-12,14,17H,3-6,13,15H2,1-2H3/t17-/m1/s1
InChIKeyHMXPAIFFGHDBLJ-QGZVFWFLSA-N
XLogP4.44
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenoxy)ethanone
CID 78762202
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 78801167
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
N-(cyclopropylmethyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-propylacetamide
CID 7991292
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405608
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2371514
2-(2,4-dimethylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112977889
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752227
2-(2,4-dibromophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 42885187
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone (CID 7991216) is 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone.
What is the SMILES notation for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The canonical SMILES for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone is CC[C@@H]1CCCCN1C(=O)COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1.
What is the InChIKey of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The InChIKey is HMXPAIFFGHDBLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-17-6-4-5-13-23(17)22(25)15-29-21-12-9-18(24(26)27)14-20(21)16-7-10-19(28-2)11-8-16/h7-12,14,17H,3-6,13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone has a molecular weight of 398.46 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone is sourced from PubChem (CID 7991216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).