3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide

C13H18BrNO6 — CID 107844964

IUPAC3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
SMILESCOc1cc(Br)c(OC)c(C(=O)NC(CO)(CO)CO)c1
InChIInChI=1S/C13H18BrNO6/c1-20-8-3-9(11(21-2)10(14)4-8)12(19)15-13(5-16,6-17)7-18/h3-4,16-18H,5-7H2,1-2H3,(H,15,19)
InChIKeyKFGSFFWUALNJST-UHFFFAOYSA-N
MW364.19 g/mol
LogP-0.09
Rot. Bonds7

About 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide

3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide (PubChem CID 107844964) has the molecular formula C13H18BrNO6 and a molecular weight of 364.19 g/mol. Its IUPAC name is 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
PubChem CID107844964
Molecular FormulaC13H18BrNO6
Molecular Weight364.19 g/mol
Exact Mass363.03
IUPAC Name3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
SMILESCOc1cc(Br)c(OC)c(C(=O)NC(CO)(CO)CO)c1
InChIInChI=1S/C13H18BrNO6/c1-20-8-3-9(11(21-2)10(14)4-8)12(19)15-13(5-16,6-17)7-18/h3-4,16-18H,5-7H2,1-2H3,(H,15,19)
InChIKeyKFGSFFWUALNJST-UHFFFAOYSA-N
XLogP-0.09
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
CID 106179978
3-bromo-N,2,5-trimethoxybenzamide
CID 60713137
3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide
CID 79027472
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-hydroxy-5-methoxybenzamide
CID 107845895
3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843728
3-bromo-2,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 24625138
ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate
CID 47257365
3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide
CID 24638571
3-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,5-dimethoxybenzamide
CID 80717764
(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137053
3-bromo-N-(4-fluorophenyl)-2,5-dimethoxybenzamide
CID 24640379
3-bromo-N-(3,4-dimethoxyphenyl)-2,5-dimethoxybenzamide
CID 17493489

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide?
The IUPAC name of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide (CID 107844964) is 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide?
The canonical SMILES for 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide is COc1cc(Br)c(OC)c(C(=O)NC(CO)(CO)CO)c1.
What is the InChIKey of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide?
The InChIKey is KFGSFFWUALNJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO6/c1-20-8-3-9(11(21-2)10(14)4-8)12(19)15-13(5-16,6-17)7-18/h3-4,16-18H,5-7H2,1-2H3,(H,15,19).
What are the key properties of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide?
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide has a molecular weight of 364.19 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 107844964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).