N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H16BrNO3 — CID 5346241

IUPACN-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16BrNO3/c1-10-7-13(18)8-11(2)16(10)19-17(20)12-3-4-14-15(9-12)22-6-5-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,19,20)
InChIKeyXAXNNJZLHDRSCU-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.09
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 5346241) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID5346241
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16BrNO3/c1-10-7-13(18)8-11(2)16(10)19-17(20)12-3-4-14-15(9-12)22-6-5-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,19,20)
InChIKeyXAXNNJZLHDRSCU-UHFFFAOYSA-N
XLogP4.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
3-bromo-N-(4-bromo-2,6-dimethylphenyl)-4-chlorobenzamide
CID 107999136
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid
CID 28671037
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
N-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-4-methoxybenzamide
CID 79737466

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 5346241) is N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XAXNNJZLHDRSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-10-7-13(18)8-11(2)16(10)19-17(20)12-3-4-14-15(9-12)22-6-5-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,19,20).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 362.22 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 5346241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).