N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide

C18H18N4O3 — CID 14274283

IUPACN-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cc(C)cc(C)c3O)nc2c1
InChIInChI=1S/C18H18N4O3/c1-10-6-11(2)18(25)16(7-10)22-20-14-5-4-13(9-15(14)21-22)19-17(24)8-12(3)23/h4-7,9,25H,8H2,1-3H3,(H,19,24)
InChIKeyJLZDLRILEQYEQS-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.66
Rot. Bonds4

About N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide

N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide (PubChem CID 14274283) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
PubChem CID14274283
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cc(C)cc(C)c3O)nc2c1
InChIInChI=1S/C18H18N4O3/c1-10-6-11(2)18(25)16(7-10)22-20-14-5-4-13(9-15(14)21-22)19-17(24)8-12(3)23/h4-7,9,25H,8H2,1-3H3,(H,19,24)
InChIKeyJLZDLRILEQYEQS-UHFFFAOYSA-N
XLogP2.66
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The IUPAC name of N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide (CID 14274283) is N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The canonical SMILES for N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2nn(-c3cc(C)cc(C)c3O)nc2c1.
What is the InChIKey of N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The InChIKey is JLZDLRILEQYEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10-6-11(2)18(25)16(7-10)22-20-14-5-4-13(9-15(14)21-22)19-17(24)8-12(3)23/h4-7,9,25H,8H2,1-3H3,(H,19,24).
What are the key properties of N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide has a molecular weight of 338.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide is sourced from PubChem (CID 14274283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).