N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide

C21H23BrClNO3 — CID 19463742

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19463742) has the molecular formula C21H23BrClNO3 and a molecular weight of 452.78 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19463742
• Molecular Formula: C21H23BrClNO3
• Molecular Weight: 452.78 g/mol
• Exact Mass: 451.05
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide
• SMILES: CC(NC(=O)c1ccc(COc2ccc(Br)cc2Cl)o1)C1CC2CCC1C2
• InChI: InChI=1S/C21H23BrClNO3/c1-12(17-9-13-2-3-14(17)8-13)24-21(25)20-7-5-16(27-20)11-26-19-6-4-15(22)10-18(19)23/h4-7,10,12-14,17H,2-3,8-9,11H2,1H3,(H,24,25)
• InChIKey: PTIDQOKFKOSUEJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 51.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.78
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide (CID 19463742) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide is CC(NC(=O)c1ccc(COc2ccc(Br)cc2Cl)o1)C1CC2CCC1C2.

What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is PTIDQOKFKOSUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClNO3/c1-12(17-9-13-2-3-14(17)8-13)24-21(25)20-7-5-16(27-20)11-26-19-6-4-15(22)10-18(19)23/h4-7,10,12-14,17H,2-3,8-9,11H2,1H3,(H,24,25).

What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide?

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 452.78 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19463742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).