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

C20H19ClFNO4 — CID 36558799

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClFNO4/c1-23(12-14-15(21)3-2-4-16(14)22)20(25)8-6-17(24)13-5-7-18-19(11-13)27-10-9-26-18/h2-5,7,11H,6,8-10,12H2,1H3
InChIKeyWFMSHFHOYCYBTM-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.87
Rot. Bonds6

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

N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide (PubChem CID 36558799) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide
PubChem CID36558799
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClFNO4/c1-23(12-14-15(21)3-2-4-16(14)22)20(25)8-6-17(24)13-5-7-18-19(11-13)27-10-9-26-18/h2-5,7,11H,6,8-10,12H2,1H3
InChIKeyWFMSHFHOYCYBTM-UHFFFAOYSA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide with MolForge

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-oxobutanamide
CID 55641485
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide
CID 43470580
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
N-[(2-chloro-6-fluorophenyl)methyl]-5-hydroxy-N-methylpentanamide
CID 79199252
6-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylhexanamide
CID 54869007
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325082
(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 2559806
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2443670
3-(tert-butylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide
CID 60936879

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide (CID 36558799) is N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide is CN(Cc1c(F)cccc1Cl)C(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide?
The InChIKey is WFMSHFHOYCYBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c1-23(12-14-15(21)3-2-4-16(14)22)20(25)8-6-17(24)13-5-7-18-19(11-13)27-10-9-26-18/h2-5,7,11H,6,8-10,12H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide?
N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide has a molecular weight of 391.83 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 36558799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).