3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide

C13H18BrNO3 — CID 79466673

IUPAC3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
SMILESCOCCOCCNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-10-3-4-11(9-12(10)14)13(16)15-5-6-18-8-7-17-2/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChIKeyIZOIHQVBLWPICP-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.15
Rot. Bonds7

About 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide

3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide (PubChem CID 79466673) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
PubChem CID79466673
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
SMILESCOCCOCCNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-10-3-4-11(9-12(10)14)13(16)15-5-6-18-8-7-17-2/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChIKeyIZOIHQVBLWPICP-UHFFFAOYSA-N
XLogP2.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide 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-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide
CID 81471797
2-[(3-bromo-4-methylbenzoyl)amino]ethyl carbamate
CID 83203375
3-bromo-N-(2-methoxyethoxy)-4-methylbenzamide
CID 79676704
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
3-bromo-N-[2-(ethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 119508624
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide
CID 114309408
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide (CID 79466673) is 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide is COCCOCCNC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide?
The InChIKey is IZOIHQVBLWPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-10-3-4-11(9-12(10)14)13(16)15-5-6-18-8-7-17-2/h3-4,9H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide?
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide is sourced from PubChem (CID 79466673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).