4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide

C21H31N3O8 — CID 22093924

IUPAC4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
SMILESCOCCOCOCC(CC(COCCOC)C(=O)NO)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H31N3O8/c1-28-7-9-30-13-18(21(26)24-27)11-19(14-32-15-31-10-8-29-2)23-20(25)17-5-3-16(12-22)4-6-17/h3-6,18-19,27H,7-11,13-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyDZJRZOHUCUDJKY-UHFFFAOYSA-N
MW453.49 g/mol
LogP0.47
Rot. Bonds17

About 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide

4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide (PubChem CID 22093924) has the molecular formula C21H31N3O8 and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
PubChem CID22093924
Molecular FormulaC21H31N3O8
Molecular Weight453.49 g/mol
Exact Mass453.21
IUPAC Name4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
SMILESCOCCOCOCC(CC(COCCOC)C(=O)NO)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H31N3O8/c1-28-7-9-30-13-18(21(26)24-27)11-19(14-32-15-31-10-8-29-2)23-20(25)17-5-3-16(12-22)4-6-17/h3-6,18-19,27H,7-11,13-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyDZJRZOHUCUDJKY-UHFFFAOYSA-N
XLogP0.47
TPSA148.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
CID 22093921
prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate
CID 12074072
N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
CID 106182364
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 18468439
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide (CID 22093924) is 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide is COCCOCOCC(CC(COCCOC)C(=O)NO)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide?
The InChIKey is DZJRZOHUCUDJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O8/c1-28-7-9-30-13-18(21(26)24-27)11-19(14-32-15-31-10-8-29-2)23-20(25)17-5-3-16(12-22)4-6-17/h3-6,18-19,27H,7-11,13-15H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide?
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide has a molecular weight of 453.49 g/mol, XLogP of 0.47, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide is sourced from PubChem (CID 22093924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).