N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C18H16F2N2O4 — CID 55557440

IUPACN-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16F2N2O4/c1-22(9-11-2-4-13(19)14(20)6-11)17(23)8-21-18(24)12-3-5-15-16(7-12)26-10-25-15/h2-7H,8-10H2,1H3,(H,21,24)
InChIKeyWOUMKQDDCRGHFC-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.08
Rot. Bonds5

About N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55557440) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID55557440
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC NameN-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16F2N2O4/c1-22(9-11-2-4-13(19)14(20)6-11)17(23)8-21-18(24)12-3-5-15-16(7-12)26-10-25-15/h2-7H,8-10H2,1H3,(H,21,24)
InChIKeyWOUMKQDDCRGHFC-UHFFFAOYSA-N
XLogP2.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27827538
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
N-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7535764
N-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 18280620
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418
N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9119855
N-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-oxoethyl]-2-chlorobenzamide
CID 30510147
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
CID 113055124
N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 29304311
N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 40813476
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574101

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 55557440) is N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CN(Cc1ccc(F)c(F)c1)C(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WOUMKQDDCRGHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-22(9-11-2-4-13(19)14(20)6-11)17(23)8-21-18(24)12-3-5-15-16(7-12)26-10-25-15/h2-7H,8-10H2,1H3,(H,21,24).
What are the key properties of N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 362.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55557440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).