N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide

C13H18BrNO4 — CID 80678585

IUPACN-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cc(OC)ccc1O
InChIInChI=1S/C13H18BrNO4/c1-15(7-9(14)8-18-2)13(17)11-6-10(19-3)4-5-12(11)16/h4-6,9,16H,7-8H2,1-3H3
InChIKeyHXRBAYGANOIQHB-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.88
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide

N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide (PubChem CID 80678585) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
PubChem CID80678585
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC NameN-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cc(OC)ccc1O
InChIInChI=1S/C13H18BrNO4/c1-15(7-9(14)8-18-2)13(17)11-6-10(19-3)4-5-12(11)16/h4-6,9,16H,7-8H2,1-3H3
InChIKeyHXRBAYGANOIQHB-UHFFFAOYSA-N
XLogP1.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide
CID 80670555
N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885157
N-(2-aminopropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 63753944
2,5-dihydroxy-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 113347205
2-amino-N-(2-hydroxy-3-methoxypropyl)-5-methoxy-N-methylbenzamide
CID 54994939
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
CID 114018651
N-(2-ethoxyethyl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 81055541
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
N-[3-(dimethylamino)propyl]-2-hydroxy-5-methoxy-N-methylbenzamide
CID 63699177
N-(1-bromo-2-methylpropan-2-yl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 113476640
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
CID 80671445

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide (CID 80678585) is N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide is COCC(Br)CN(C)C(=O)c1cc(OC)ccc1O.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide?
The InChIKey is HXRBAYGANOIQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-15(7-9(14)8-18-2)13(17)11-6-10(19-3)4-5-12(11)16/h4-6,9,16H,7-8H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide?
N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide has a molecular weight of 332.19 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 80678585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).