N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H21NO3 — CID 19168010

IUPACN-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)13-8-10-14(11-9-13)20-18(21)17-12-22-15-6-4-5-7-16(15)23-17/h4-11,17H,12H2,1-3H3,(H,20,21)
InChIKeyXDNBKQFWVUWZSE-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.76
Rot. Bonds2

About N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 19168010) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID19168010
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)13-8-10-14(11-9-13)20-18(21)17-12-22-15-6-4-5-7-16(15)23-17/h4-11,17H,12H2,1-3H3,(H,20,21)
InChIKeyXDNBKQFWVUWZSE-UHFFFAOYSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 28635256
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51186150
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3147781
(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731093
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
(3S)-N-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1090883
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 19168010) is N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc(NC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XDNBKQFWVUWZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2,3)13-8-10-14(11-9-13)20-18(21)17-12-22-15-6-4-5-7-16(15)23-17/h4-11,17H,12H2,1-3H3,(H,20,21).
What are the key properties of N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 19168010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).