3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide

C20H23BrN2O3 — CID 17197037

IUPAC3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)c2ccc(OCC)c(Br)c2)c1
InChIInChI=1S/C20H23BrN2O3/c1-3-5-11-22-19(24)14-7-6-8-16(12-14)23-20(25)15-9-10-18(26-4-2)17(21)13-15/h6-10,12-13H,3-5,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHBTTZSGUDMXBTL-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.63
Rot. Bonds8

About 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide

3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide (PubChem CID 17197037) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
PubChem CID17197037
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)c2ccc(OCC)c(Br)c2)c1
InChIInChI=1S/C20H23BrN2O3/c1-3-5-11-22-19(24)14-7-6-8-16(12-14)23-20(25)15-9-10-18(26-4-2)17(21)13-15/h6-10,12-13H,3-5,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHBTTZSGUDMXBTL-UHFFFAOYSA-N
XLogP4.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-butyl-4-ethoxybenzamide
CID 17142993
3-bromo-4-(2-methoxyethoxy)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 17222743
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
N-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]benzamide
CID 17196920
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17231880
3-bromo-4-ethoxy-N-[3-(naphthalen-1-ylcarbamoyl)phenyl]benzamide
CID 15998680
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
3-bromo-4-methoxy-N-[3-(2-methoxyethylcarbamoyl)phenyl]benzamide
CID 17218947

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide (CID 17197037) is 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide is CCCCNC(=O)c1cccc(NC(=O)c2ccc(OCC)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide?
The InChIKey is HBTTZSGUDMXBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-3-5-11-22-19(24)14-7-6-8-16(12-14)23-20(25)15-9-10-18(26-4-2)17(21)13-15/h6-10,12-13H,3-5,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide?
3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide has a molecular weight of 419.32 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide is sourced from PubChem (CID 17197037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).