N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide

C21H23NO3 — CID 23503045

IUPACN,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide
SMILESCc1ccc(C#Cc2ccc(C(O)CCCCC(=O)NO)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(23)4-2-3-5-21(24)22-25/h6-9,12-15,20,23,25H,2-5H2,1H3,(H,22,24)
InChIKeyJATYSFLYNFFUID-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.49
Rot. Bonds6

About N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide

N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide (PubChem CID 23503045) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide.

Molecular Properties

Compound NameN,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide
PubChem CID23503045
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC NameN,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide
SMILESCc1ccc(C#Cc2ccc(C(O)CCCCC(=O)NO)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(23)4-2-3-5-21(24)22-25/h6-9,12-15,20,23,25H,2-5H2,1H3,(H,22,24)
InChIKeyJATYSFLYNFFUID-UHFFFAOYSA-N
XLogP3.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
CID 23503072
(6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
CID 18346009
6-(4-cycloheptylphenyl)-N,6-dihydroxyhexanamide
CID 23503080
N,8-dihydroxy-8-naphthalen-2-yloctanamide
CID 11044829
(E)-N-hydroxy-8-(4-methylphenyl)-6-oxooct-7-enamide
CID 58248631
N-butan-2-yl-4-hydroxy-4-(4-methylphenyl)butanamide
CID 112510379
N,6-dihydroxy-6-[4-(4-hydroxy-1,3-benzoxazol-2-yl)phenyl]hexanamide
CID 23503015
4-(methylamino)-1-(4-methylphenyl)butan-1-ol
CID 23009156
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 163146166
1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one
CID 147680290
11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide
CID 177449311
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938

Frequently Asked Questions

What is the IUPAC name of N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide?
The IUPAC name of N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide (CID 23503045) is N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide.
What is the SMILES notation for N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide?
The canonical SMILES for N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide is Cc1ccc(C#Cc2ccc(C(O)CCCCC(=O)NO)cc2)cc1.
What is the InChIKey of N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide?
The InChIKey is JATYSFLYNFFUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(23)4-2-3-5-21(24)22-25/h6-9,12-15,20,23,25H,2-5H2,1H3,(H,22,24).
What are the key properties of N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide?
N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide has a molecular weight of 337.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide is sourced from PubChem (CID 23503045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).