N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H21NO4 — CID 51186150

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H21NO4/c1-19(2,3)12-8-9-14(21)13(10-12)20-18(22)17-11-23-15-6-4-5-7-16(15)24-17/h4-10,17,21H,11H2,1-3H3,(H,20,22)
InChIKeyVJCHXFJMKJPEEH-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.47
Rot. Bonds2

About N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51186150) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51186150
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H21NO4/c1-19(2,3)12-8-9-14(21)13(10-12)20-18(22)17-11-23-15-6-4-5-7-16(15)24-17/h4-10,17,21H,11H2,1-3H3,(H,20,22)
InChIKeyVJCHXFJMKJPEEH-UHFFFAOYSA-N
XLogP3.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 28635256
N-(2-fluoro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64788239
N-(2-chloro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7996245
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-(2-amino-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115912259
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2821547

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51186150) is N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc(O)c(NC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VJCHXFJMKJPEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,3)12-8-9-14(21)13(10-12)20-18(22)17-11-23-15-6-4-5-7-16(15)24-17/h4-10,17,21H,11H2,1-3H3,(H,20,22).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51186150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).