3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide

C12H16BrNO4 — CID 79027472

IUPAC3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide
SMILESCOc1cc(Br)c(OC)c(C(=O)N[C@H](C)CO)c1
InChIInChI=1S/C12H16BrNO4/c1-7(6-15)14-12(16)9-4-8(17-2)5-10(13)11(9)18-3/h4-5,7,15H,6H2,1-3H3,(H,14,16)/t7-/m1/s1
InChIKeyGUVGWOFOJYTJCA-SSDOTTSWSA-N
MW318.17 g/mol
LogP1.58
Rot. Bonds5

About 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide

3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide (PubChem CID 79027472) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide
PubChem CID79027472
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide
SMILESCOc1cc(Br)c(OC)c(C(=O)N[C@H](C)CO)c1
InChIInChI=1S/C12H16BrNO4/c1-7(6-15)14-12(16)9-4-8(17-2)5-10(13)11(9)18-3/h4-5,7,15H,6H2,1-3H3,(H,14,16)/t7-/m1/s1
InChIKeyGUVGWOFOJYTJCA-SSDOTTSWSA-N
XLogP1.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide
CID 24638571
(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137053
3-bromo-2,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 24625138
3-bromo-N,2,5-trimethoxybenzamide
CID 60713137
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
CID 107844964
3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843728
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methoxybenzamide
CID 107218626
3-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,5-dimethoxybenzamide
CID 80717764
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
CID 106179978
ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate
CID 47257365
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide?
The IUPAC name of 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide (CID 79027472) is 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide?
The canonical SMILES for 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide is COc1cc(Br)c(OC)c(C(=O)N[C@H](C)CO)c1.
What is the InChIKey of 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide?
The InChIKey is GUVGWOFOJYTJCA-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-7(6-15)14-12(16)9-4-8(17-2)5-10(13)11(9)18-3/h4-5,7,15H,6H2,1-3H3,(H,14,16)/t7-/m1/s1.
What are the key properties of 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide?
3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide has a molecular weight of 318.17 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 79027472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).