2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide

C13H18N2O4 — CID 112605091

IUPAC2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCC(C)(C)OCC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-9-12(16)14-8-10-4-6-11(7-5-10)15(17)18/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyPCYFOYTWMGSGPN-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.03
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide

2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide (PubChem CID 112605091) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
PubChem CID112605091
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCC(C)(C)OCC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-9-12(16)14-8-10-4-6-11(7-5-10)15(17)18/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyPCYFOYTWMGSGPN-UHFFFAOYSA-N
XLogP2.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
2-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
CID 87034642
3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide
CID 81075966
N-(2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944777
N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine
CID 119107427
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate
CID 174870471
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide (CID 112605091) is 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide is CC(C)(C)OCC(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide?
The InChIKey is PCYFOYTWMGSGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-9-12(16)14-8-10-4-6-11(7-5-10)15(17)18/h4-7H,8-9H2,1-3H3,(H,14,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide?
2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide has a molecular weight of 266.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 112605091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).