4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide

C19H25ClN2O6 — CID 20590873

IUPAC4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
SMILESC#CCOCC(CC(COCOCC)NC(=O)c1ccc(Cl)cc1)C(=O)NO
InChIInChI=1S/C19H25ClN2O6/c1-3-9-27-11-15(19(24)22-25)10-17(12-28-13-26-4-2)21-18(23)14-5-7-16(20)8-6-14/h1,5-8,15,17,25H,4,9-13H2,2H3,(H,21,23)(H,22,24)
InChIKeyPECKLQNPJYCNJK-UHFFFAOYSA-N
MW412.87 g/mol
LogP1.61
Rot. Bonds13

About 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide

4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide (PubChem CID 20590873) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
PubChem CID20590873
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Name4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
SMILESC#CCOCC(CC(COCOCC)NC(=O)c1ccc(Cl)cc1)C(=O)NO
InChIInChI=1S/C19H25ClN2O6/c1-3-9-27-11-15(19(24)22-25)10-17(12-28-13-26-4-2)21-18(23)14-5-7-16(20)8-6-14/h1,5-8,15,17,25H,4,9-13H2,2H3,(H,21,23)(H,22,24)
InChIKeyPECKLQNPJYCNJK-UHFFFAOYSA-N
XLogP1.61
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
(2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid
CID 90807664
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide
CID 90805942

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide (CID 20590873) is 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide is C#CCOCC(CC(COCOCC)NC(=O)c1ccc(Cl)cc1)C(=O)NO.
What is the InChIKey of 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide?
The InChIKey is PECKLQNPJYCNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-3-9-27-11-15(19(24)22-25)10-17(12-28-13-26-4-2)21-18(23)14-5-7-16(20)8-6-14/h1,5-8,15,17,25H,4,9-13H2,2H3,(H,21,23)(H,22,24).
What are the key properties of 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide?
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide has a molecular weight of 412.87 g/mol, XLogP of 1.61, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide is sourced from PubChem (CID 20590873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).