4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide

C19H20N2O5 — CID 87199516

IUPAC4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide
SMILESCONC(=O)C(NC(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(C)O
InChIInChI=1S/C19H20N2O5/c1-12(23)17(19(25)21-26-2)20-18(24)16-9-7-15(8-10-16)14-5-3-13(11-22)4-6-14/h3-12,17,23H,1-2H3,(H,20,24)(H,21,25)
InChIKeyKRIQHYCDRMVWEG-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.32
Rot. Bonds7

About 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide

4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87199516) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID87199516
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide
SMILESCONC(=O)C(NC(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(C)O
InChIInChI=1S/C19H20N2O5/c1-12(23)17(19(25)21-26-2)20-18(24)16-9-7-15(8-10-16)14-5-3-13(11-22)4-6-14/h3-12,17,23H,1-2H3,(H,20,24)(H,21,25)
InChIKeyKRIQHYCDRMVWEG-UHFFFAOYSA-N
XLogP1.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-formylphenyl)-N-(1-hydroxyethyl)benzamide
CID 174408230
4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide
CID 59697262
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
CID 59698158
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-hydroxyphenyl)benzamide
CID 58343342
4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(2S,3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide;N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide;morpholine
CID 158900751
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342514
4-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199796

Frequently Asked Questions

What is the IUPAC name of 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide (CID 87199516) is 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide is CONC(=O)C(NC(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(C)O.
What is the InChIKey of 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is KRIQHYCDRMVWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12(23)17(19(25)21-26-2)20-18(24)16-9-7-15(8-10-16)14-5-3-13(11-22)4-6-14/h3-12,17,23H,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide?
4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 356.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87199516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).