N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide

C21H22FNO3 — CID 55940363

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C21H22FNO3/c1-15(20-13-16-7-3-4-10-19(16)26-20)23(2)21(24)11-6-12-25-18-9-5-8-17(22)14-18/h3-5,7-10,13-15H,6,11-12H2,1-2H3
InChIKeyBOBITYOTYCFODT-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.95
Rot. Bonds7

About N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide

N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide (PubChem CID 55940363) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide
PubChem CID55940363
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C21H22FNO3/c1-15(20-13-16-7-3-4-10-19(16)26-20)23(2)21(24)11-6-12-25-18-9-5-8-17(22)14-18/h3-5,7-10,13-15H,6,11-12H2,1-2H3
InChIKeyBOBITYOTYCFODT-UHFFFAOYSA-N
XLogP4.95
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-4-chloro-N-methylbutanamide
CID 55204447
N-[1-(1-benzofuran-2-yl)ethyl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 87015123
N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide
CID 95334812
3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049773
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(dimethylsulfamoyl)-N-methylpropanamide
CID 97251479
N-[1-(1-benzofuran-2-yl)ethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 46588483
N-[1-(1-benzofuran-2-yl)ethyl]-4-ethoxy-N-methylbenzamide
CID 46550865
2-[[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 60503344
N-[1-(1-benzofuran-2-yl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
CID 154771364
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide
CID 51728417
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-methylacetamide
CID 111336371
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 39976237

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide (CID 55940363) is N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide is CC(c1cc2ccccc2o1)N(C)C(=O)CCCOc1cccc(F)c1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide?
The InChIKey is BOBITYOTYCFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-15(20-13-16-7-3-4-10-19(16)26-20)23(2)21(24)11-6-12-25-18-9-5-8-17(22)14-18/h3-5,7-10,13-15H,6,11-12H2,1-2H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide?
N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide has a molecular weight of 355.41 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide is sourced from PubChem (CID 55940363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).