N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide

C26H25FN2O2 — CID 19064670

IUPACN-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide
SMILESCc1oc2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)Cc1ccccc1
InChIInChI=1S/C26H25FN2O2/c1-18-23(14-15-29(2)17-19-6-4-3-5-7-19)24-16-22(12-13-25(24)31-18)28-26(30)20-8-10-21(27)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,28,30)
InChIKeyYMDYIYSHUFWEHT-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.81
Rot. Bonds7

About N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide

N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide (PubChem CID 19064670) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide
PubChem CID19064670
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC NameN-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide
SMILESCc1oc2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)Cc1ccccc1
InChIInChI=1S/C26H25FN2O2/c1-18-23(14-15-29(2)17-19-6-4-3-5-7-19)24-16-22(12-13-25(24)31-18)28-26(30)20-8-10-21(27)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,28,30)
InChIKeyYMDYIYSHUFWEHT-UHFFFAOYSA-N
XLogP5.81
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide (CID 19064670) is N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide is Cc1oc2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)Cc1ccccc1.
What is the InChIKey of N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide?
The InChIKey is YMDYIYSHUFWEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-18-23(14-15-29(2)17-19-6-4-3-5-7-19)24-16-22(12-13-25(24)31-18)28-26(30)20-8-10-21(27)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide?
N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide has a molecular weight of 416.50 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[benzyl(methyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 19064670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).