4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide

C18H19N3O6 — CID 174502550

IUPAC4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide
SMILESCc1cc(N(O)C(=O)C(C)COc2ccc(C(N)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O6/c1-11-9-14(5-8-16(11)21(25)26)20(24)18(23)12(2)10-27-15-6-3-13(4-7-15)17(19)22/h3-9,12,24H,10H2,1-2H3,(H2,19,22)
InChIKeyDVPQXXCFILFDKT-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.44
Rot. Bonds7

About 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide

4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide (PubChem CID 174502550) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide.

Molecular Properties

Compound Name4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide
PubChem CID174502550
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide
SMILESCc1cc(N(O)C(=O)C(C)COc2ccc(C(N)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O6/c1-11-9-14(5-8-16(11)21(25)26)20(24)18(23)12(2)10-27-15-6-3-13(4-7-15)17(19)22/h3-9,12,24H,10H2,1-2H3,(H2,19,22)
InChIKeyDVPQXXCFILFDKT-UHFFFAOYSA-N
XLogP2.44
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
CID 69436741
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
4-(2-sulfanylpropoxy)benzamide
CID 137429548
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 95233211
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406833
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide?
The IUPAC name of 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide (CID 174502550) is 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide.
What is the SMILES notation for 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide?
The canonical SMILES for 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide is Cc1cc(N(O)C(=O)C(C)COc2ccc(C(N)=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide?
The InChIKey is DVPQXXCFILFDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-11-9-14(5-8-16(11)21(25)26)20(24)18(23)12(2)10-27-15-6-3-13(4-7-15)17(19)22/h3-9,12,24H,10H2,1-2H3,(H2,19,22).
What are the key properties of 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide?
4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide has a molecular weight of 373.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide is sourced from PubChem (CID 174502550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).