3-bromo-N-(1-ethoxybutyl)benzamide

C13H18BrNO2 — CID 118119439

IUPAC3-bromo-N-(1-ethoxybutyl)benzamide
SMILESCCCC(NC(=O)c1cccc(Br)c1)OCC
InChIInChI=1S/C13H18BrNO2/c1-3-6-12(17-4-2)15-13(16)10-7-5-8-11(14)9-10/h5,7-9,12H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyMFKCOWBPDBMMJE-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.34
Rot. Bonds6

About 3-bromo-N-(1-ethoxybutyl)benzamide

3-bromo-N-(1-ethoxybutyl)benzamide (PubChem CID 118119439) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-N-(1-ethoxybutyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(1-ethoxybutyl)benzamide
PubChem CID118119439
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-N-(1-ethoxybutyl)benzamide
SMILESCCCC(NC(=O)c1cccc(Br)c1)OCC
InChIInChI=1S/C13H18BrNO2/c1-3-6-12(17-4-2)15-13(16)10-7-5-8-11(14)9-10/h5,7-9,12H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyMFKCOWBPDBMMJE-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(1-phenylbutyl)benzamide
CID 60654945
ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate
CID 122508467
3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
3-bromo-N-[2-(2-chloroethyl)pentyl]benzamide
CID 106117633
3-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328579
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-ethoxybutyl)benzamide?
The IUPAC name of 3-bromo-N-(1-ethoxybutyl)benzamide (CID 118119439) is 3-bromo-N-(1-ethoxybutyl)benzamide.
What is the SMILES notation for 3-bromo-N-(1-ethoxybutyl)benzamide?
The canonical SMILES for 3-bromo-N-(1-ethoxybutyl)benzamide is CCCC(NC(=O)c1cccc(Br)c1)OCC.
What is the InChIKey of 3-bromo-N-(1-ethoxybutyl)benzamide?
The InChIKey is MFKCOWBPDBMMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-6-12(17-4-2)15-13(16)10-7-5-8-11(14)9-10/h5,7-9,12H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(1-ethoxybutyl)benzamide?
3-bromo-N-(1-ethoxybutyl)benzamide has a molecular weight of 300.20 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-ethoxybutyl)benzamide is sourced from PubChem (CID 118119439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).