N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide

C13H18BrNO5 — CID 170831307

IUPACN-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCOc1cc(Br)c(C(O)C(O)CNC(C)=O)cc1OC
InChIInChI=1S/C13H18BrNO5/c1-7(16)15-6-10(17)13(18)8-4-11(19-2)12(20-3)5-9(8)14/h4-5,10,13,17-18H,6H2,1-3H3,(H,15,16)
InChIKeyQCBMXEBCXDUVPM-UHFFFAOYSA-N
MW348.19 g/mol
LogP1.00
Rot. Bonds6

About N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170831307) has the molecular formula C13H18BrNO5 and a molecular weight of 348.19 g/mol. Its IUPAC name is N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170831307
Molecular FormulaC13H18BrNO5
Molecular Weight348.19 g/mol
Exact Mass347.04
IUPAC NameN-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCOc1cc(Br)c(C(O)C(O)CNC(C)=O)cc1OC
InChIInChI=1S/C13H18BrNO5/c1-7(16)15-6-10(17)13(18)8-4-11(19-2)12(20-3)5-9(8)14/h4-5,10,13,17-18H,6H2,1-3H3,(H,15,16)
InChIKeyQCBMXEBCXDUVPM-UHFFFAOYSA-N
XLogP1.00
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831287
N-[2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propyl]acetamide
CID 170830397
N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831371
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542
N-[3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831363
N-[3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830619
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]acetamide
CID 170830867
N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831222
N-[2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl]acetamide
CID 170831338
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857238
N-[3-(4-bromo-2-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831127

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide (CID 170831307) is N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide is COc1cc(Br)c(C(O)C(O)CNC(C)=O)cc1OC.
What is the InChIKey of N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is QCBMXEBCXDUVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5/c1-7(16)15-6-10(17)13(18)8-4-11(19-2)12(20-3)5-9(8)14/h4-5,10,13,17-18H,6H2,1-3H3,(H,15,16).
What are the key properties of N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 348.19 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170831307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).