N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide

C20H20BrNO4 — CID 55946252

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
SMILESCC(NC(=O)CCC(=O)c1ccccc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H20BrNO4/c1-13(15-11-18-19(12-16(15)21)26-10-9-25-18)22-20(24)8-7-17(23)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,22,24)
InChIKeyHYTLOKBQYRKRJQ-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.06
Rot. Bonds6

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide (PubChem CID 55946252) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
PubChem CID55946252
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
SMILESCC(NC(=O)CCC(=O)c1ccccc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H20BrNO4/c1-13(15-11-18-19(12-16(15)21)26-10-9-25-18)22-20(24)8-7-17(23)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,22,24)
InChIKeyHYTLOKBQYRKRJQ-UHFFFAOYSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide
CID 55945863
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55946374
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-cyclopentylpropanamide
CID 55863109
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide
CID 55863624
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
CID 55951268
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
CID 119297700
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703
N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 60552646
N-[(1R)-1-(2-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 9220099

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide (CID 55946252) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide is CC(NC(=O)CCC(=O)c1ccccc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide?
The InChIKey is HYTLOKBQYRKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-13(15-11-18-19(12-16(15)21)26-10-9-25-18)22-20(24)8-7-17(23)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,22,24).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide has a molecular weight of 418.29 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-oxo-4-phenylbutanamide is sourced from PubChem (CID 55946252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).