2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C19H20BrNO4 — CID 100578615

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCc1cc(OCC(=O)NC[C@@H]2COc3ccccc3O2)cc(C)c1Br
InChIInChI=1S/C19H20BrNO4/c1-12-7-14(8-13(2)19(12)20)23-11-18(22)21-9-15-10-24-16-5-3-4-6-17(16)25-15/h3-8,15H,9-11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyHGRHQHGDUZZHNM-OAHLLOKOSA-N
MW406.28 g/mol
LogP3.40
Rot. Bonds5

About 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 100578615) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID100578615
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCc1cc(OCC(=O)NC[C@@H]2COc3ccccc3O2)cc(C)c1Br
InChIInChI=1S/C19H20BrNO4/c1-12-7-14(8-13(2)19(12)20)23-11-18(22)21-9-15-10-24-16-5-3-4-6-17(16)25-15/h3-8,15H,9-11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyHGRHQHGDUZZHNM-OAHLLOKOSA-N
XLogP3.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide with MolForge

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 38450543
2-(2-bromophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171240
2-(3-acetylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758419
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
2-(4-chloro-2,6-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758379
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethylphenoxy)acetamide
CID 127113071
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986
2-(2-chloro-5-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758361
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 133250855
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 43043018
2-(2,4-difluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 51174288

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 100578615) is 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is Cc1cc(OCC(=O)NC[C@@H]2COc3ccccc3O2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is HGRHQHGDUZZHNM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-12-7-14(8-13(2)19(12)20)23-11-18(22)21-9-15-10-24-16-5-3-4-6-17(16)25-15/h3-8,15H,9-11H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 406.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 100578615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).