4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide

C19H18BrFN2O4 — CID 27833658

IUPAC4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFN2O4/c1-2-23(19(25)14-5-3-12(20)9-15(14)21)11-18(24)22-13-4-6-16-17(10-13)27-8-7-26-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,24)
InChIKeyNTDRQCZYADMWLD-UHFFFAOYSA-N
MW437.27 g/mol
LogP3.46
Rot. Bonds5

About 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide

4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide (PubChem CID 27833658) has the molecular formula C19H18BrFN2O4 and a molecular weight of 437.27 g/mol. Its IUPAC name is 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
PubChem CID27833658
Molecular FormulaC19H18BrFN2O4
Molecular Weight437.27 g/mol
Exact Mass436.04
IUPAC Name4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFN2O4/c1-2-23(19(25)14-5-3-12(20)9-15(14)21)11-18(24)22-13-4-6-16-17(10-13)27-8-7-26-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,24)
InChIKeyNTDRQCZYADMWLD-UHFFFAOYSA-N
XLogP3.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide
CID 46566572
2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride
CID 120617392
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55755078
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46603928
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
CID 119267292

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide?
The IUPAC name of 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide (CID 27833658) is 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide?
The InChIKey is NTDRQCZYADMWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O4/c1-2-23(19(25)14-5-3-12(20)9-15(14)21)11-18(24)22-13-4-6-16-17(10-13)27-8-7-26-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,24).
What are the key properties of 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide?
4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide has a molecular weight of 437.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide is sourced from PubChem (CID 27833658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).