N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide

C20H21FN2O4 — CID 108962497

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCc1ccccc1F)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21FN2O4/c1-20(2,18(24)22-12-13-5-3-4-6-15(13)21)19(25)23-14-7-8-16-17(11-14)27-10-9-26-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyCIECENQFVFUFFR-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.88
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide (PubChem CID 108962497) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
PubChem CID108962497
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCc1ccccc1F)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21FN2O4/c1-20(2,18(24)22-12-13-5-3-4-6-15(13)21)19(25)23-14-7-8-16-17(11-14)27-10-9-26-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyCIECENQFVFUFFR-UHFFFAOYSA-N
XLogP2.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962983
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958122
N-(3,5-dichlorophenyl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962505
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965769
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide
CID 108969885
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170529
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 4818793
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107431
6-N-(1,3-benzodioxol-5-yl)-2-N-[(2-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097797
N-(2,5-dichlorophenyl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962504
2-[(2,3-difluorophenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24508655
4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide
CID 112836155

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide (CID 108962497) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide is CC(C)(C(=O)NCc1ccccc1F)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide?
The InChIKey is CIECENQFVFUFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-20(2,18(24)22-12-13-5-3-4-6-15(13)21)19(25)23-14-7-8-16-17(11-14)27-10-9-26-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide has a molecular weight of 372.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 108962497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).