N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide

C14H16BrNO4 — CID 104702750

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(NCc1cc(Br)cc2c1OCC2)C1COCCO1
InChIInChI=1S/C14H16BrNO4/c15-11-5-9-1-2-20-13(9)10(6-11)7-16-14(17)12-8-18-3-4-19-12/h5-6,12H,1-4,7-8H2,(H,16,17)
InChIKeyFLQZDHWMGHDIFW-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.42
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide (PubChem CID 104702750) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide
PubChem CID104702750
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(NCc1cc(Br)cc2c1OCC2)C1COCCO1
InChIInChI=1S/C14H16BrNO4/c15-11-5-9-1-2-20-13(9)10(6-11)7-16-14(17)12-8-18-3-4-19-12/h5-6,12H,1-4,7-8H2,(H,16,17)
InChIKeyFLQZDHWMGHDIFW-UHFFFAOYSA-N
XLogP1.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxamide
CID 104702626
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolane-3-carboxamide
CID 104702859
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 104702788
(2R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidine-2-carboxamide
CID 104914712
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclopentane-1-carboxamide
CID 104702476
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 104702810
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxybenzamide
CID 104702882
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide (CID 104702750) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide is O=C(NCc1cc(Br)cc2c1OCC2)C1COCCO1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is FLQZDHWMGHDIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-11-5-9-1-2-20-13(9)10(6-11)7-16-14(17)12-8-18-3-4-19-12/h5-6,12H,1-4,7-8H2,(H,16,17).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 342.19 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 104702750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).