3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide

C21H25BrN2O3 — CID 17149402

IUPAC3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)c1ccc(OCCC)c(Br)c1
InChIInChI=1S/C21H25BrN2O3/c1-3-5-12-23-21(26)16-8-6-7-9-18(16)24-20(25)15-10-11-19(17(22)14-15)27-13-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyVOLKHIYJTUHKLW-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.02
Rot. Bonds9

About 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide

3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide (PubChem CID 17149402) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
PubChem CID17149402
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)c1ccc(OCCC)c(Br)c1
InChIInChI=1S/C21H25BrN2O3/c1-3-5-12-23-21(26)16-8-6-7-9-18(16)24-20(25)15-10-11-19(17(22)14-15)27-13-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyVOLKHIYJTUHKLW-UHFFFAOYSA-N
XLogP5.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide 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-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17149395
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
3-bromo-4-(2-phenylethoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 17072791
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342801
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 4959553
3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 4955844
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide
CID 17342800
3-bromo-4-(2-methoxyethoxy)-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 17356398
3-bromo-N-naphthalen-1-yl-4-propoxybenzamide
CID 17342647
N-[2-(benzylcarbamoyl)phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356400
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide (CID 17149402) is 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide is CCCCNC(=O)c1ccccc1NC(=O)c1ccc(OCCC)c(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide?
The InChIKey is VOLKHIYJTUHKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-3-5-12-23-21(26)16-8-6-7-9-18(16)24-20(25)15-10-11-19(17(22)14-15)27-13-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide?
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide has a molecular weight of 433.35 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide is sourced from PubChem (CID 17149402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).