5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide

C21H21BrN2O3 — CID 55798246

IUPAC5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cc3cc(Br)ccc3o2)c1
InChIInChI=1S/C21H21BrN2O3/c1-3-13(2)24-20(25)15-6-4-5-14(9-15)12-23-21(26)19-11-16-10-17(22)7-8-18(16)27-19/h4-11,13H,3,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyDDLFWMYQUNDHSA-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.65
Rot. Bonds6

About 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide

5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 55798246) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID55798246
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cc3cc(Br)ccc3o2)c1
InChIInChI=1S/C21H21BrN2O3/c1-3-13(2)24-20(25)15-6-4-5-14(9-15)12-23-21(26)19-11-16-10-17(22)7-8-18(16)27-19/h4-11,13H,3,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyDDLFWMYQUNDHSA-UHFFFAOYSA-N
XLogP4.65
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide 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

5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
4-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-chlorobenzamide
CID 55868767
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
5-bromo-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 46430131
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 120560222
5-bromo-N-[2-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 120830399
3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287338
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719774
2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide
CID 47043729

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 55798246) is 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is CCC(C)NC(=O)c1cccc(CNC(=O)c2cc3cc(Br)ccc3o2)c1.
What is the InChIKey of 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is DDLFWMYQUNDHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-3-13(2)24-20(25)15-6-4-5-14(9-15)12-23-21(26)19-11-16-10-17(22)7-8-18(16)27-19/h4-11,13H,3,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 429.31 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55798246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).