N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten

C54H82N6O12W4-4 — CID 160805290

IUPACN-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten
SMILESCC(=O)N(C)CC(O)c1ccc([N+](=O)[O-])cc1.CC(=O)N(C)CC(O)c1ccccc1.CC(=O)NCC(O)c1ccc([N+](=O)[O-])cc1.CC(=O)NCC(O)c1ccccc1.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[W].[W].[W].[W]
InChIInChI=1S/C11H14N2O4.C11H15NO2.C10H12N2O4.C10H13NO2.4C3H7.4W/c1-8(14)12(2)7-11(15)9-3-5-10(6-4-9)13(16)17;1-9(13)12(2)8-11(14)10-6-4-3-5-7-10;1-7(13)11-6-10(14)8-2-4-9(5-3-8)12(15)16;1-8(12)11-7-10(13)9-5-3-2-4-6-9;4*1-3-2;;;;/h3-6,11,15H,7H2,1-2H3;3-7,11,14H,8H2,1-2H3;2-5,10,14H,6H2,1H3,(H,11,13);2-6,10,13H,7H2,1H3,(H,11,12);4*3H,1-2H3;;;;/q;;;;4*-1;;;;
InChIKeyMZYYUVMMAWNYJW-UHFFFAOYSA-N
MW1742.64 g/mol
LogP8.84
Rot. Bonds14

About N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten

N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten (PubChem CID 160805290) has the molecular formula C54H82N6O12W4-4 and a molecular weight of 1742.64 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten
PubChem CID160805290
Molecular FormulaC54H82N6O12W4-4
Molecular Weight1742.64 g/mol
Exact Mass1742.40
IUPAC NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten
SMILESCC(=O)N(C)CC(O)c1ccc([N+](=O)[O-])cc1.CC(=O)N(C)CC(O)c1ccccc1.CC(=O)NCC(O)c1ccc([N+](=O)[O-])cc1.CC(=O)NCC(O)c1ccccc1.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[W].[W].[W].[W]
InChIInChI=1S/C11H14N2O4.C11H15NO2.C10H12N2O4.C10H13NO2.4C3H7.4W/c1-8(14)12(2)7-11(15)9-3-5-10(6-4-9)13(16)17;1-9(13)12(2)8-11(14)10-6-4-3-5-7-10;1-7(13)11-6-10(14)8-2-4-9(5-3-8)12(15)16;1-8(12)11-7-10(13)9-5-3-2-4-6-9;4*1-3-2;;;;/h3-6,11,15H,7H2,1-2H3;3-7,11,14H,8H2,1-2H3;2-5,10,14H,6H2,1H3,(H,11,13);2-6,10,13H,7H2,1H3,(H,11,12);4*3H,1-2H3;;;;/q;;;;4*-1;;;;
InChIKeyMZYYUVMMAWNYJW-UHFFFAOYSA-N
XLogP8.84
TPSA266.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.64
LogP ≤ 58.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten
CID 59694940
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
N-[3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-oxopropyl]benzamide
CID 42908904
2-benzyl-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 31617514
N-benzyl-2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352100
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
CID 90581439

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten?
The IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten (CID 160805290) is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten.
What is the SMILES notation for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten?
The canonical SMILES for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten is CC(=O)N(C)CC(O)c1ccc([N+](=O)[O-])cc1.CC(=O)N(C)CC(O)c1ccccc1.CC(=O)NCC(O)c1ccc([N+](=O)[O-])cc1.CC(=O)NCC(O)c1ccccc1.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[W].[W].[W].[W].
What is the InChIKey of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten?
The InChIKey is MZYYUVMMAWNYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.C11H15NO2.C10H12N2O4.C10H13NO2.4C3H7.4W/c1-8(14)12(2)7-11(15)9-3-5-10(6-4-9)13(16)17;1-9(13)12(2)8-11(14)10-6-4-3-5-7-10;1-7(13)11-6-10(14)8-2-4-9(5-3-8)12(15)16;1-8(12)11-7-10(13)9-5-3-2-4-6-9;4*1-3-2;;;;/h3-6,11,15H,7H2,1-2H3;3-7,11,14H,8H2,1-2H3;2-5,10,14H,6H2,1H3,(H,11,13);2-6,10,13H,7H2,1H3,(H,11,12);4*3H,1-2H3;;;;/q;;;;4*-1;;;;.
What are the key properties of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten?
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten has a molecular weight of 1742.64 g/mol, XLogP of 8.84, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten is sourced from PubChem (CID 160805290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).