3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide

C13H18BrNO4 — CID 106843728

IUPAC3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
SMILESCOc1cc(Br)c(OC)c(C(=O)NCCCCO)c1
InChIInChI=1S/C13H18BrNO4/c1-18-9-7-10(12(19-2)11(14)8-9)13(17)15-5-3-4-6-16/h7-8,16H,3-6H2,1-2H3,(H,15,17)
InChIKeyMUPMXUTVZNEWIS-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.97
Rot. Bonds7

About 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide

3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide (PubChem CID 106843728) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
PubChem CID106843728
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
SMILESCOc1cc(Br)c(OC)c(C(=O)NCCCCO)c1
InChIInChI=1S/C13H18BrNO4/c1-18-9-7-10(12(19-2)11(14)8-9)13(17)15-5-3-4-6-16/h7-8,16H,3-6H2,1-2H3,(H,15,17)
InChIKeyMUPMXUTVZNEWIS-UHFFFAOYSA-N
XLogP1.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 24625138
N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843793
3-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,5-dimethoxybenzamide
CID 80717764
3-bromo-N,2,5-trimethoxybenzamide
CID 60713137
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
CID 107844964
ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate
CID 47257365
3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide
CID 79027472
2-bromo-N-(6-bromohexyl)-5-methoxybenzamide
CID 107847455
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
N-(3-hydroxypropyl)-2-methoxy-3,5-dimethylbenzamide
CID 96661449
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429716

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide?
The IUPAC name of 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide (CID 106843728) is 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide.
What is the SMILES notation for 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide?
The canonical SMILES for 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide is COc1cc(Br)c(OC)c(C(=O)NCCCCO)c1.
What is the InChIKey of 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide?
The InChIKey is MUPMXUTVZNEWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-18-9-7-10(12(19-2)11(14)8-9)13(17)15-5-3-4-6-16/h7-8,16H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide?
3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide has a molecular weight of 332.19 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide is sourced from PubChem (CID 106843728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).