[2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate

C15H20N2O5 — CID 551802

IUPAC[2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate
SMILESCC(=O)OC(CN(C(C)=O)C(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O5/c1-10(2)16(11(3)18)9-15(22-12(4)19)13-5-7-14(8-6-13)17(20)21/h5-8,10,15H,9H2,1-4H3
InChIKeyODKUBEOVIIEYQB-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.46
Rot. Bonds6

About [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate

[2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate (PubChem CID 551802) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate
PubChem CID551802
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name[2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate
SMILESCC(=O)OC(CN(C(C)=O)C(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O5/c1-10(2)16(11(3)18)9-15(22-12(4)19)13-5-7-14(8-6-13)17(20)21/h5-8,10,15H,9H2,1-4H3
InChIKeyODKUBEOVIIEYQB-UHFFFAOYSA-N
XLogP2.46
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.46
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

[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
CID 71524516
2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
CID 125463838
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
CID 178081845
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate?
The IUPAC name of [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate (CID 551802) is [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate.
What is the SMILES notation for [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate?
The canonical SMILES for [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate is CC(=O)OC(CN(C(C)=O)C(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate?
The InChIKey is ODKUBEOVIIEYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-10(2)16(11(3)18)9-15(22-12(4)19)13-5-7-14(8-6-13)17(20)21/h5-8,10,15H,9H2,1-4H3.
What are the key properties of [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate?
[2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate has a molecular weight of 308.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate is sourced from PubChem (CID 551802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).