2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H21BrN2O5 — CID 46603928

IUPAC2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O5/c1-2-23(20(25)13-28-16-5-3-4-14(21)10-16)12-19(24)22-15-6-7-17-18(11-15)27-9-8-26-17/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,22,24)
InChIKeyGAJWHBJNLHGRAC-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.09
Rot. Bonds7

About 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 46603928) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID46603928
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O5/c1-2-23(20(25)13-28-16-5-3-4-14(21)10-16)12-19(24)22-15-6-7-17-18(11-15)27-9-8-26-17/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,22,24)
InChIKeyGAJWHBJNLHGRAC-UHFFFAOYSA-N
XLogP3.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-(4-propoxyphenoxy)acetyl]amino]acetamide
CID 43008580
2-(cyclopropylmethylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylacetamide;hydrochloride
CID 119682035
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
CID 27833658
3-[[2-(3-bromophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 27875323
2-[ethyl-(2-phenoxyacetyl)amino]-N-(3-methoxyphenyl)acetamide
CID 9094787
2-[ethyl-[2-(3-methylphenoxy)acetyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8960478
2-[[2-(3-chlorophenoxy)acetyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 34778386
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 46603928) is 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1cccc(Br)c1.
What is the InChIKey of 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is GAJWHBJNLHGRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-2-23(20(25)13-28-16-5-3-4-14(21)10-16)12-19(24)22-15-6-7-17-18(11-15)27-9-8-26-17/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,22,24).
What are the key properties of 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 449.30 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 46603928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).