N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide

C23H27N5O4 — CID 46881144

IUPACN'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(O)cc3)nn2)c1)NO
InChIInChI=1S/C23H27N5O4/c29-20-12-10-17(11-13-20)15-28-16-21(25-27-28)18-6-5-7-19(14-18)24-22(30)8-3-1-2-4-9-23(31)26-32/h5-7,10-14,16,29,32H,1-4,8-9,15H2,(H,24,30)(H,26,31)
InChIKeyMYIMBLLPXYHLHY-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.48
Rot. Bonds11

About N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide

N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide (PubChem CID 46881144) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide
PubChem CID46881144
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(O)cc3)nn2)c1)NO
InChIInChI=1S/C23H27N5O4/c29-20-12-10-17(11-13-20)15-28-16-21(25-27-28)18-6-5-7-19(14-18)24-22(30)8-3-1-2-4-9-23(31)26-32/h5-7,10-14,16,29,32H,1-4,8-9,15H2,(H,24,30)(H,26,31)
InChIKeyMYIMBLLPXYHLHY-UHFFFAOYSA-N
XLogP3.48
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Triazole Ligand, 10a
CID 24881330
N-hydroxy-7-[4-(4-methoxyphenyl)triazol-1-yl]heptanamide
CID 25068485
N-hydroxy-5-[1-[(4-phenoxyphenyl)methyl]triazol-4-yl]pentanamide
CID 60151139
N-hydroxy-7-[4-(4-phenoxyphenyl)triazol-1-yl]heptanamide
CID 25068486
N-[3-[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 46179730
N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 46180763
(2S)-2-[4-[(1S)-1-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-2-phenylethyl]triazol-1-yl]-4-methylpentanoic acid
CID 72192861
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 53355485
3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid
CID 127044685
4-[[4-(4-Hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57399006
4-[2-[4-(4-Piperazin-1-ylphenyl)triazol-1-yl]ethyl]phenol
CID 155522904
N-[3-(1-benzyltriazol-4-yl)phenyl]-2-fluoro-6-hydroxybenzamide
CID 137926080

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide?
The IUPAC name of N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide (CID 46881144) is N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(O)cc3)nn2)c1)NO.
What is the InChIKey of N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide?
The InChIKey is MYIMBLLPXYHLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-20-12-10-17(11-13-20)15-28-16-21(25-27-28)18-6-5-7-19(14-18)24-22(30)8-3-1-2-4-9-23(31)26-32/h5-7,10-14,16,29,32H,1-4,8-9,15H2,(H,24,30)(H,26,31).
What are the key properties of N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide?
N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide has a molecular weight of 437.50 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide is sourced from PubChem (CID 46881144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).