N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide

C20H21ClN4O6 — CID 129256556

IUPACN-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide
SMILESCc1cc(NC(=O)C(=O)NO)cc(Cl)c1Oc1ccc(O)c(CN2CCNC(=O)C2)c1
InChIInChI=1S/C20H21ClN4O6/c1-11-6-13(23-19(28)20(29)24-30)8-15(21)18(11)31-14-2-3-16(26)12(7-14)9-25-5-4-22-17(27)10-25/h2-3,6-8,26,30H,4-5,9-10H2,1H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyYDZMMKNENZPSGC-UHFFFAOYSA-N
MW448.86 g/mol
LogP1.52
Rot. Bonds5

About N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide

N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide (PubChem CID 129256556) has the molecular formula C20H21ClN4O6 and a molecular weight of 448.86 g/mol. Its IUPAC name is N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide
PubChem CID129256556
Molecular FormulaC20H21ClN4O6
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC NameN-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide
SMILESCc1cc(NC(=O)C(=O)NO)cc(Cl)c1Oc1ccc(O)c(CN2CCNC(=O)C2)c1
InChIInChI=1S/C20H21ClN4O6/c1-11-6-13(23-19(28)20(29)24-30)8-15(21)18(11)31-14-2-3-16(26)12(7-14)9-25-5-4-22-17(27)10-25/h2-3,6-8,26,30H,4-5,9-10H2,1H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyYDZMMKNENZPSGC-UHFFFAOYSA-N
XLogP1.52
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide
CID 129210822
N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
CID 129199001
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid
CID 18614227
2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
CID 18614122
ethane;4-[2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetyl]piperazin-2-one
CID 144504784
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
CID 69259643
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid
CID 18614115
1-[3,5-dichloro-4-(3-ethyl-4-hydroxyphenoxy)phenyl]imidazolidine-2,4-dione
CID 24784811
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide?
The IUPAC name of N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide (CID 129256556) is N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide.
What is the SMILES notation for N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide?
The canonical SMILES for N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide is Cc1cc(NC(=O)C(=O)NO)cc(Cl)c1Oc1ccc(O)c(CN2CCNC(=O)C2)c1.
What is the InChIKey of N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide?
The InChIKey is YDZMMKNENZPSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O6/c1-11-6-13(23-19(28)20(29)24-30)8-15(21)18(11)31-14-2-3-16(26)12(7-14)9-25-5-4-22-17(27)10-25/h2-3,6-8,26,30H,4-5,9-10H2,1H3,(H,22,27)(H,23,28)(H,24,29).
What are the key properties of N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide?
N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide has a molecular weight of 448.86 g/mol, XLogP of 1.52, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide is sourced from PubChem (CID 129256556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).