N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide

C19H19BrFNO3 — CID 55594554

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19BrFNO3/c1-2-22(12-14-11-15(20)4-5-16(14)21)19(23)10-13-3-6-17-18(9-13)25-8-7-24-17/h3-6,9,11H,2,7-8,10,12H2,1H3
InChIKeyHFCGXEWVOPRLDR-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.95
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide

N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide (PubChem CID 55594554) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
PubChem CID55594554
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19BrFNO3/c1-2-22(12-14-11-15(20)4-5-16(14)21)19(23)10-13-3-6-17-18(9-13)25-8-7-24-17/h3-6,9,11H,2,7-8,10,12H2,1H3
InChIKeyHFCGXEWVOPRLDR-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide 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

3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide
CID 55595029
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 86978444
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
CID 86976342
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55594674
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 25496038
N-[(5-bromo-2-fluorophenyl)methyl]-2-(cyclopropylcarbamoylamino)-N-ethylacetamide
CID 51123201
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 52572827

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide (CID 55594554) is N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide is CCN(Cc1cc(Br)ccc1F)C(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide?
The InChIKey is HFCGXEWVOPRLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-2-22(12-14-11-15(20)4-5-16(14)21)19(23)10-13-3-6-17-18(9-13)25-8-7-24-17/h3-6,9,11H,2,7-8,10,12H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide?
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide has a molecular weight of 408.27 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide is sourced from PubChem (CID 55594554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).