N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide

C20H21N3O6 — CID 18127078

IUPACN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
SMILESO=C(COc1cccc(N2CCCC2=O)c1)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6/c24-18(14-6-8-15(9-7-14)23(27)28)12-21-19(25)13-29-17-4-1-3-16(11-17)22-10-2-5-20(22)26/h1,3-4,6-9,11,18,24H,2,5,10,12-13H2,(H,21,25)
InChIKeyHYKKYUIPILEEFI-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.95
Rot. Bonds8

About N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide

N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide (PubChem CID 18127078) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
PubChem CID18127078
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
SMILESO=C(COc1cccc(N2CCCC2=O)c1)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6/c24-18(14-6-8-15(9-7-14)23(27)28)12-21-19(25)13-29-17-4-1-3-16(11-17)22-10-2-5-20(22)26/h1,3-4,6-9,11,18,24H,2,5,10,12-13H2,(H,21,25)
InChIKeyHYKKYUIPILEEFI-UHFFFAOYSA-N
XLogP1.95
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2-hydroxyethyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 78823345
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 78871045
N-(3-aminobutyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 119496961
N-[(3-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 38294113
N-(2,2-dimethyl-1-phenylpropyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 78864739
N-cyclooctyl-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18106196
N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 49089783
2-(3-methyl-4-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 41458994
N-[(4-acetamidophenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18154204
2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 40819511
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-[(4-propoxyphenyl)methyl]acetamide
CID 87005089
1-[4-[2-(4-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8647905

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide?
The IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide (CID 18127078) is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide?
The canonical SMILES for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide is O=C(COc1cccc(N2CCCC2=O)c1)NCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide?
The InChIKey is HYKKYUIPILEEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-18(14-6-8-15(9-7-14)23(27)28)12-21-19(25)13-29-17-4-1-3-16(11-17)22-10-2-5-20(22)26/h1,3-4,6-9,11,18,24H,2,5,10,12-13H2,(H,21,25).
What are the key properties of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide?
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide has a molecular weight of 399.40 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide is sourced from PubChem (CID 18127078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).