N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide

C22H24BrNO5 — CID 55861969

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCC(NC(=O)c1ccc(OCC2CCCO2)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C22H24BrNO5/c1-14(18-11-20-21(12-19(18)23)28-10-9-27-20)24-22(25)15-4-6-16(7-5-15)29-13-17-3-2-8-26-17/h4-7,11-12,14,17H,2-3,8-10,13H2,1H3,(H,24,25)
InChIKeyFBCBXLYVZOHTOS-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.27
Rot. Bonds6

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 55861969) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID55861969
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCC(NC(=O)c1ccc(OCC2CCCO2)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C22H24BrNO5/c1-14(18-11-20-21(12-19(18)23)28-10-9-27-20)24-22(25)15-4-6-16(7-5-15)29-13-17-3-2-8-26-17/h4-7,11-12,14,17H,2-3,8-10,13H2,1H3,(H,24,25)
InChIKeyFBCBXLYVZOHTOS-UHFFFAOYSA-N
XLogP4.27
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide with MolForge

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Related Compounds

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
CID 3624725
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703
(2R)-4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]pentanoic acid
CID 119364558
4-[[(2R)-oxolan-2-yl]methoxy]-N-[(1R)-1-phenylpropyl]benzamide
CID 93234589
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55747392
4-(oxolan-2-ylmethoxy)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247773
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
N-cycloheptyl-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2125237
4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54845998
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide (CID 55861969) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide is CC(NC(=O)c1ccc(OCC2CCCO2)cc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is FBCBXLYVZOHTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-14(18-11-20-21(12-19(18)23)28-10-9-27-20)24-22(25)15-4-6-16(7-5-15)29-13-17-3-2-8-26-17/h4-7,11-12,14,17H,2-3,8-10,13H2,1H3,(H,24,25).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 462.34 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 55861969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).