N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H19BrFNO4 — CID 55594674

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C19H19BrFNO4/c1-3-22(11-13-8-14(20)4-5-15(13)21)19(23)12-9-16(24-2)18-17(10-12)25-6-7-26-18/h4-5,8-10H,3,6-7,11H2,1-2H3
InChIKeyYTWVMYGPEOAXTE-UHFFFAOYSA-N
MW424.27 g/mol
LogP4.03
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55594674) has the molecular formula C19H19BrFNO4 and a molecular weight of 424.27 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55594674
Molecular FormulaC19H19BrFNO4
Molecular Weight424.27 g/mol
Exact Mass423.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C19H19BrFNO4/c1-3-22(11-13-8-14(20)4-5-15(13)21)19(23)12-9-16(24-2)18-17(10-12)25-6-7-26-18/h4-5,8-10H,3,6-7,11H2,1-2H3
InChIKeyYTWVMYGPEOAXTE-UHFFFAOYSA-N
XLogP4.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
CID 55594554
N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 95127027
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide
CID 55587782
N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55887508
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 55594677
N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide
CID 112820622
N-[1-(4-fluorophenyl)ethyl]-5-methoxy-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17413559
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55992039
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methoxyphenyl)ethanone
CID 91973509
N-[(5-bromo-2-fluorophenyl)methyl]-4-(cyclopropylsulfamoyl)-N-ethylbenzamide
CID 55594795

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55594674) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCN(Cc1cc(Br)ccc1F)C(=O)c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is YTWVMYGPEOAXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO4/c1-3-22(11-13-8-14(20)4-5-15(13)21)19(23)12-9-16(24-2)18-17(10-12)25-6-7-26-18/h4-5,8-10H,3,6-7,11H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 424.27 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55594674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).