N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide

C20H21FN2O4 — CID 110619466

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
SMILESCC(CC(=O)NCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4/c1-13(14-2-4-15(21)5-3-14)10-19(24)22-12-20(25)23-16-6-7-17-18(11-16)27-9-8-26-17/h2-7,11,13H,8-10,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyNFRKOYZFQAFVDW-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.85
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide (PubChem CID 110619466) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
PubChem CID110619466
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
SMILESCC(CC(=O)NCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4/c1-13(14-2-4-15(21)5-3-14)10-19(24)22-12-20(25)23-16-6-7-17-18(11-16)27-9-8-26-17/h2-7,11,13H,8-10,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyNFRKOYZFQAFVDW-UHFFFAOYSA-N
XLogP2.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619456
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 110615514
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 51310778
3-acetamido-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]propanamide
CID 110606365
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)butanamide
CID 110374361
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)acetamide
CID 43389718
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 5205104
N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110374384
methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate
CID 110374375

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide (CID 110619466) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide is CC(CC(=O)NCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide?
The InChIKey is NFRKOYZFQAFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-13(14-2-4-15(21)5-3-14)10-19(24)22-12-20(25)23-16-6-7-17-18(11-16)27-9-8-26-17/h2-7,11,13H,8-10,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide has a molecular weight of 372.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide is sourced from PubChem (CID 110619466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).