2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide

C20H22BrFN2O3 — CID 26511026

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrFN2O3/c1-2-24(13-20(25)23-11-14-3-5-16(22)6-4-14)12-15-9-18-19(10-17(15)21)27-8-7-26-18/h3-6,9-10H,2,7-8,11-13H2,1H3,(H,23,25)
InChIKeyJFNTYAFEBHJZQS-UHFFFAOYSA-N
MW437.31 g/mol
LogP3.50
Rot. Bonds7

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 26511026) has the molecular formula C20H22BrFN2O3 and a molecular weight of 437.31 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID26511026
Molecular FormulaC20H22BrFN2O3
Molecular Weight437.31 g/mol
Exact Mass436.08
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrFN2O3/c1-2-24(13-20(25)23-11-14-3-5-16(22)6-4-14)12-15-9-18-19(10-17(15)21)27-8-7-26-18/h3-6,9-10H,2,7-8,11-13H2,1H3,(H,23,25)
InChIKeyJFNTYAFEBHJZQS-UHFFFAOYSA-N
XLogP3.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 9349212
2-[ethyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201171
2-[[2-(4-bromoanilino)-2-oxoethyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201213
2-[ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201156
2-[ethyl-[2-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 95907538
2-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 31371490
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 78816852
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
CID 24567817
2-[ethyl-[[3-(hydroxymethyl)oxetan-3-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 111976581
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
2-(2-bromo-4-fluorophenoxy)-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 8948095
5-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 27821732

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide (CID 26511026) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide is CCN(CC(=O)NCc1ccc(F)cc1)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JFNTYAFEBHJZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O3/c1-2-24(13-20(25)23-11-14-3-5-16(22)6-4-14)12-15-9-18-19(10-17(15)21)27-8-7-26-18/h3-6,9-10H,2,7-8,11-13H2,1H3,(H,23,25).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 437.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 26511026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).