2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide

C21H21FN2O3 — CID 24819736

IUPAC2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCc1cc2occ(CC(=O)N(C)CC(=O)Nc3cccc(F)c3)c2cc1C
InChIInChI=1S/C21H21FN2O3/c1-13-7-18-15(12-27-19(18)8-14(13)2)9-21(26)24(3)11-20(25)23-17-6-4-5-16(22)10-17/h4-8,10,12H,9,11H2,1-3H3,(H,23,25)
InChIKeyXCJBFDPOOBERHB-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.83
Rot. Bonds5

About 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide

2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 24819736) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID24819736
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCc1cc2occ(CC(=O)N(C)CC(=O)Nc3cccc(F)c3)c2cc1C
InChIInChI=1S/C21H21FN2O3/c1-13-7-18-15(12-27-19(18)8-14(13)2)9-21(26)24(3)11-20(25)23-17-6-4-5-16(22)10-17/h4-8,10,12H,9,11H2,1-3H3,(H,23,25)
InChIKeyXCJBFDPOOBERHB-UHFFFAOYSA-N
XLogP3.83
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide (CID 24819736) is 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide is Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3cccc(F)c3)c2cc1C.
What is the InChIKey of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is XCJBFDPOOBERHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-13-7-18-15(12-27-19(18)8-14(13)2)9-21(26)24(3)11-20(25)23-17-6-4-5-16(22)10-17/h4-8,10,12H,9,11H2,1-3H3,(H,23,25).
What are the key properties of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 368.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 24819736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).