N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide

C17H16N2O6 — CID 174689018

IUPACN,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide
SMILESCN(O)C(=O)C(=O)CC(O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c1-18(23)16(21)15(20)11-17(22,12-5-3-2-4-6-12)13-7-9-14(10-8-13)19(24)25/h2-10,22-23H,11H2,1H3
InChIKeyGMFYORVPMGFHBH-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.64
Rot. Bonds6

About N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide

N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide (PubChem CID 174689018) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide
PubChem CID174689018
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC NameN,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide
SMILESCN(O)C(=O)C(=O)CC(O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c1-18(23)16(21)15(20)11-17(22,12-5-3-2-4-6-12)13-7-9-14(10-8-13)19(24)25/h2-10,22-23H,11H2,1H3
InChIKeyGMFYORVPMGFHBH-UHFFFAOYSA-N
XLogP1.64
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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

3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide
CID 72703509
4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide
CID 174689037
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
acetic acid;benzene;nitrobenzene;propane
CID 91358448
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate
CID 132569337
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127
1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol
CID 62373997
3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol
CID 72942325
nitrobenzene;propanamide
CID 91549320

Frequently Asked Questions

What is the IUPAC name of N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide?
The IUPAC name of N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide (CID 174689018) is N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide.
What is the SMILES notation for N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide?
The canonical SMILES for N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide is CN(O)C(=O)C(=O)CC(O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide?
The InChIKey is GMFYORVPMGFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-18(23)16(21)15(20)11-17(22,12-5-3-2-4-6-12)13-7-9-14(10-8-13)19(24)25/h2-10,22-23H,11H2,1H3.
What are the key properties of N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide?
N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide has a molecular weight of 344.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 174689018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).