3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide

C19H19BrFNO3 — CID 55595029

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19BrFNO3/c1-2-22(11-14-10-15(20)5-6-16(14)21)19(23)8-4-13-3-7-17-18(9-13)25-12-24-17/h3,5-7,9-10H,2,4,8,11-12H2,1H3
InChIKeyNVOCZANTIAAIGR-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.30
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide

3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide (PubChem CID 55595029) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide
PubChem CID55595029
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19BrFNO3/c1-2-22(11-14-10-15(20)5-6-16(14)21)19(23)8-4-13-3-7-17-18(9-13)25-12-24-17/h3,5-7,9-10H,2,4,8,11-12H2,1H3
InChIKeyNVOCZANTIAAIGR-UHFFFAOYSA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
CID 55594554
N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-ethylpropanamide
CID 55593770
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 78801443
N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide
CID 86944256
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 55792486
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 55579436
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 55371960
3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide
CID 16574868
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide (CID 55595029) is 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide is CCN(Cc1cc(Br)ccc1F)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide?
The InChIKey is NVOCZANTIAAIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-2-22(11-14-10-15(20)5-6-16(14)21)19(23)8-4-13-3-7-17-18(9-13)25-12-24-17/h3,5-7,9-10H,2,4,8,11-12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide has a molecular weight of 408.27 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide is sourced from PubChem (CID 55595029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).