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

C20H22BrNO4 — CID 55863624

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide
SMILESCC(OCc1ccccc1)C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrNO4/c1-13(16-10-18-19(11-17(16)21)25-9-8-24-18)22-20(23)14(2)26-12-15-6-4-3-5-7-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyBHWLJHBFFVIYAW-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.00
Rot. Bonds6

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

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide (PubChem CID 55863624) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide
PubChem CID55863624
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide
SMILESCC(OCc1ccccc1)C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrNO4/c1-13(16-10-18-19(11-17(16)21)25-9-8-24-18)22-20(23)14(2)26-12-15-6-4-3-5-7-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyBHWLJHBFFVIYAW-UHFFFAOYSA-N
XLogP4.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-4-oxo-4-phenylbutanamide
CID 55946252
(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
(2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-phenylmethoxypropanamide
CID 39927724
N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55946374
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide
CID 119297709
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 122470712
N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide
CID 7311230
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide
CID 55945863
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide (CID 55863624) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide is CC(OCc1ccccc1)C(=O)NC(C)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide?
The InChIKey is BHWLJHBFFVIYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(16-10-18-19(11-17(16)21)25-9-8-24-18)22-20(23)14(2)26-12-15-6-4-3-5-7-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide has a molecular weight of 420.30 g/mol, XLogP of 4.00, 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]-2-phenylmethoxypropanamide is sourced from PubChem (CID 55863624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).