3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide

C22H33N3O10 — CID 58340327

IUPAC3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide
SMILESCc1ccc(C(=O)CC(COCCC(=O)NO)(COCCC(=O)NO)COCCC(=O)NO)cc1
InChIInChI=1S/C22H33N3O10/c1-16-2-4-17(5-3-16)18(26)12-22(13-33-9-6-19(27)23-30,14-34-10-7-20(28)24-31)15-35-11-8-21(29)25-32/h2-5,30-32H,6-15H2,1H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyOQEYHJNDWMFPNY-UHFFFAOYSA-N
MW499.52 g/mol
LogP0.29
Rot. Bonds18

About 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide

3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide (PubChem CID 58340327) has the molecular formula C22H33N3O10 and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide
PubChem CID58340327
Molecular FormulaC22H33N3O10
Molecular Weight499.52 g/mol
Exact Mass499.22
IUPAC Name3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide
SMILESCc1ccc(C(=O)CC(COCCC(=O)NO)(COCCC(=O)NO)COCCC(=O)NO)cc1
InChIInChI=1S/C22H33N3O10/c1-16-2-4-17(5-3-16)18(26)12-22(13-33-9-6-19(27)23-30,14-34-10-7-20(28)24-31)15-35-11-8-21(29)25-32/h2-5,30-32H,6-15H2,1H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyOQEYHJNDWMFPNY-UHFFFAOYSA-N
XLogP0.29
TPSA192.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide
CID 58340322
N-hydroxy-6,6-dimethyl-7-(4-methylphenyl)-7-oxoheptanamide
CID 58982163
ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate
CID 138975394
1-[2-(2-hydroxyethoxy)ethyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874595
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
N-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]phenyl]acetamide
CID 103206455
N-methyl-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxymethoxy]propanamide
CID 138657094
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide?
The IUPAC name of 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide (CID 58340327) is 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide.
What is the SMILES notation for 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide?
The canonical SMILES for 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide is Cc1ccc(C(=O)CC(COCCC(=O)NO)(COCCC(=O)NO)COCCC(=O)NO)cc1.
What is the InChIKey of 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide?
The InChIKey is OQEYHJNDWMFPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O10/c1-16-2-4-17(5-3-16)18(26)12-22(13-33-9-6-19(27)23-30,14-34-10-7-20(28)24-31)15-35-11-8-21(29)25-32/h2-5,30-32H,6-15H2,1H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide?
3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide has a molecular weight of 499.52 g/mol, XLogP of 0.29, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide is sourced from PubChem (CID 58340327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).