3-bromo-N-butyl-4-ethoxybenzamide

C13H18BrNO2 — CID 17142993

IUPAC3-bromo-N-butyl-4-ethoxybenzamide
SMILESCCCCNC(=O)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-5-8-15-13(16)10-6-7-12(17-4-2)11(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyLKAGHVWCLCWQJV-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.38
Rot. Bonds6

About 3-bromo-N-butyl-4-ethoxybenzamide

3-bromo-N-butyl-4-ethoxybenzamide (PubChem CID 17142993) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-N-butyl-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-butyl-4-ethoxybenzamide
PubChem CID17142993
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-N-butyl-4-ethoxybenzamide
SMILESCCCCNC(=O)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-5-8-15-13(16)10-6-7-12(17-4-2)11(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyLKAGHVWCLCWQJV-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17197037
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
3-amino-4-ethoxy-N-hexylbenzamide
CID 61112297
N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride
CID 164946819
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17149402
3-chloro-4-ethoxy-N-(3-hydroxypropyl)benzamide
CID 98016868
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17149395
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-bromo-4-ethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 17073866
3,4-diethoxy-N-(5-hydroxypentyl)benzamide
CID 107319057

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-butyl-4-ethoxybenzamide (CID 17142993) is 3-bromo-N-butyl-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-butyl-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-butyl-4-ethoxybenzamide is CCCCNC(=O)c1ccc(OCC)c(Br)c1.
What is the InChIKey of 3-bromo-N-butyl-4-ethoxybenzamide?
The InChIKey is LKAGHVWCLCWQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-5-8-15-13(16)10-6-7-12(17-4-2)11(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-butyl-4-ethoxybenzamide?
3-bromo-N-butyl-4-ethoxybenzamide has a molecular weight of 300.20 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-4-ethoxybenzamide is sourced from PubChem (CID 17142993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).