N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide

C14H16BrNO4 — CID 47078542

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide
SMILESO=C(CC1CCCO1)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H16BrNO4/c15-11-4-9(5-12-14(11)20-8-19-12)7-16-13(17)6-10-2-1-3-18-10/h4-5,10H,1-3,6-8H2,(H,16,17)
InChIKeyZNWXVURRXUMZTM-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.36
Rot. Bonds4

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide (PubChem CID 47078542) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide
PubChem CID47078542
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide
SMILESO=C(CC1CCCO1)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H16BrNO4/c15-11-4-9(5-12-14(11)20-8-19-12)7-16-13(17)6-10-2-1-3-18-10/h4-5,10H,1-3,6-8H2,(H,16,17)
InChIKeyZNWXVURRXUMZTM-UHFFFAOYSA-N
XLogP2.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43143928
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
CID 43430506
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 95620382
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509812
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 95628532
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(cyclobutylmethyl)-2-methylguanidine
CID 119151309
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
CID 115593290
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117
N-[(3-cyanophenyl)methyl]-2-(oxolan-2-yl)acetamide
CID 60769167
N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 99828041
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide (CID 47078542) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide is O=C(CC1CCCO1)NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide?
The InChIKey is ZNWXVURRXUMZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-11-4-9(5-12-14(11)20-8-19-12)7-16-13(17)6-10-2-1-3-18-10/h4-5,10H,1-3,6-8H2,(H,16,17).
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide has a molecular weight of 342.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide is sourced from PubChem (CID 47078542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).