N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide

C21H24N4O3 — CID 14274284

IUPACN-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C21H24N4O3/c1-12-8-15(21(3,4)5)20(28)18(9-12)25-23-16-7-6-14(11-17(16)24-25)22-19(27)10-13(2)26/h6-9,11,28H,10H2,1-5H3,(H,22,27)
InChIKeyHKPAHGYFHIJOSN-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.65
Rot. Bonds4

About N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide

N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide (PubChem CID 14274284) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
PubChem CID14274284
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C21H24N4O3/c1-12-8-15(21(3,4)5)20(28)18(9-12)25-23-16-7-6-14(11-17(16)24-25)22-19(27)10-13(2)26/h6-9,11,28H,10H2,1-5H3,(H,22,27)
InChIKeyHKPAHGYFHIJOSN-UHFFFAOYSA-N
XLogP3.65
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-(2-Hydroxyphenyl)-2H-benzotriazol-5-yl)methacrylamide
CID 100239
N-[3-(2H-benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2,2-diphenylacetamide
CID 991004
N-{[3-(2H-Benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-2-methylprop-2-enamide
CID 13651385
5-Trifluoromethyl-2-[2-hydroxy-3-tert-butyl-5-(3-methacryloylaminopropyl)phenyl]-2h-benzotriazole
CID 18672830
2-(Benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 137102001
N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide
CID 173241225
3-[3-[3-(Benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate
CID 11657112
3-[3-[3-(Benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium
CID 11657113
N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-octylphenyl]methyl]-2-methylprop-2-enamide
CID 13651386
2-(5-Aminobenzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol
CID 14274280
N-[2-(2-Hydroxy-3-methylphenyl)-2H-benzotriazol-5-yl]-3-oxobutanamide
CID 14274282
N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274283

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The IUPAC name of N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide (CID 14274284) is N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The canonical SMILES for N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1.
What is the InChIKey of N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The InChIKey is HKPAHGYFHIJOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-12-8-15(21(3,4)5)20(28)18(9-12)25-23-16-7-6-14(11-17(16)24-25)22-19(27)10-13(2)26/h6-9,11,28H,10H2,1-5H3,(H,22,27).
What are the key properties of N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide has a molecular weight of 380.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide is sourced from PubChem (CID 14274284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).