N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H21F2NO4 — CID 18274238

IUPACN-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1
InChIInChI=1S/C24H21F2NO4/c1-15-22(30-21-10-6-5-9-20(21)29-15)23(28)27-18-11-12-19(31-24(25)26)17(14-18)13-16-7-3-2-4-8-16/h2-12,14-15,22,24H,13H2,1H3,(H,27,28)
InChIKeyCRRLOWBIMLZTFK-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.05
Rot. Bonds6

About N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18274238) has the molecular formula C24H21F2NO4 and a molecular weight of 425.43 g/mol. Its IUPAC name is N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID18274238
Molecular FormulaC24H21F2NO4
Molecular Weight425.43 g/mol
Exact Mass425.14
IUPAC NameN-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1
InChIInChI=1S/C24H21F2NO4/c1-15-22(30-21-10-6-5-9-20(21)29-15)23(28)27-18-11-12-19(31-24(25)26)17(14-18)13-16-7-3-2-4-8-16/h2-12,14-15,22,24H,13H2,1H3,(H,27,28)
InChIKeyCRRLOWBIMLZTFK-UHFFFAOYSA-N
XLogP5.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-ethoxyacetamide
CID 134032534
N-[3-benzyl-4-(difluoromethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 55447606
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55607654
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 24525173
N-[3-benzyl-4-(difluoromethoxy)phenyl]thiophene-2-carboxamide
CID 18228128
N-(3,4-dipropoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46807965
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)acetamide
CID 18288051
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670838
N-[3-benzyl-4-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 24668099
N-[3-benzyl-4-(difluoromethoxy)phenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 46649817
N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methylsulfonylbenzamide
CID 24624799

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 18274238) is N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1.
What is the InChIKey of N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CRRLOWBIMLZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO4/c1-15-22(30-21-10-6-5-9-20(21)29-15)23(28)27-18-11-12-19(31-24(25)26)17(14-18)13-16-7-3-2-4-8-16/h2-12,14-15,22,24H,13H2,1H3,(H,27,28).
What are the key properties of N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 425.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 18274238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).