4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide

C13H15BrClNO2 — CID 80998003

IUPAC4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H15BrClNO2/c14-11-2-1-10(7-12(11)15)13(17)16-8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,16,17)
InChIKeyHYCGWDUPYLOZHC-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.26
Rot. Bonds3

About 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide

4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 80998003) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide
PubChem CID80998003
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H15BrClNO2/c14-11-2-1-10(7-12(11)15)13(17)16-8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,16,17)
InChIKeyHYCGWDUPYLOZHC-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide 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

3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364
4-bromo-3-chloro-N-(piperidin-4-ylmethyl)benzamide
CID 81295068
3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 79462678
4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386
4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
CID 124572243
4-bromo-N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276202
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
4-amino-N-(oxan-4-ylmethyl)benzamide
CID 63727258
3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide
CID 113362409
2-[[(4-bromo-3-chlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81290637
4-amino-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 63707294
4-chloro-N-(oxolan-3-ylmethyl)-3-sulfamoylbenzamide
CID 65388082

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide (CID 80998003) is 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide is O=C(NCC1CCOCC1)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is HYCGWDUPYLOZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c14-11-2-1-10(7-12(11)15)13(17)16-8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,16,17).
What are the key properties of 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide?
4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 332.63 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 80998003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).