2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C17H16BrNO3 — CID 8872759

IUPAC2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H16BrNO3/c18-13-7-5-12(6-8-13)9-17(20)19-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14H,9-11H2,(H,19,20)/t14-/m1/s1
InChIKeyWEFAEQLTLWMCGJ-CQSZACIVSA-N
MW362.22 g/mol
LogP2.95
Rot. Bonds4

About 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 8872759) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID8872759
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H16BrNO3/c18-13-7-5-12(6-8-13)9-17(20)19-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14H,9-11H2,(H,19,20)/t14-/m1/s1
InChIKeyWEFAEQLTLWMCGJ-CQSZACIVSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 94097285
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxybenzamide
CID 42908441
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55856664
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 8872759) is 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is O=C(Cc1ccc(Br)cc1)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is WEFAEQLTLWMCGJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-13-7-5-12(6-8-13)9-17(20)19-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14H,9-11H2,(H,19,20)/t14-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 362.22 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 8872759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).