5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide

C20H20BrN3O3 — CID 166627468

IUPAC5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-2-9-23-24-19(25)14-5-3-13(4-6-14)12-22-20(26)18-11-15-10-16(21)7-8-17(15)27-18/h3-8,10-11,23H,2,9,12H2,1H3,(H,22,26)(H,24,25)
InChIKeyCXFSODJRDWSLKC-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.77
Rot. Bonds7

About 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide

5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 166627468) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID166627468
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-2-9-23-24-19(25)14-5-3-13(4-6-14)12-22-20(26)18-11-15-10-16(21)7-8-17(15)27-18/h3-8,10-11,23H,2,9,12H2,1H3,(H,22,26)(H,24,25)
InChIKeyCXFSODJRDWSLKC-UHFFFAOYSA-N
XLogP3.77
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[[4-(propylaminocarbamoyl)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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 166627468) is 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3o2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is CXFSODJRDWSLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-2-9-23-24-19(25)14-5-3-13(4-6-14)12-22-20(26)18-11-15-10-16(21)7-8-17(15)27-18/h3-8,10-11,23H,2,9,12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 430.30 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166627468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).