3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide

C18H16N2O3 — CID 18082586

IUPAC3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H16N2O3/c1-20(18(21)15-4-2-3-13(9-15)11-19)12-14-5-6-16-17(10-14)23-8-7-22-16/h2-6,9-10H,7-8,12H2,1H3
InChIKeyLRXKPPXWAUMXRI-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.60
Rot. Bonds3

About 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide

3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide (PubChem CID 18082586) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
PubChem CID18082586
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H16N2O3/c1-20(18(21)15-4-2-3-13(9-15)11-19)12-14-5-6-16-17(10-14)23-8-7-22-16/h2-6,9-10H,7-8,12H2,1H3
InChIKeyLRXKPPXWAUMXRI-UHFFFAOYSA-N
XLogP2.60
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
3-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 8751965
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
CID 107028981
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylthiophene-3-carboxamide
CID 60735731
2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55739513
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 39431921
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
CID 55499228
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 35701637

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide?
The IUPAC name of 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide (CID 18082586) is 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide?
The InChIKey is LRXKPPXWAUMXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-20(18(21)15-4-2-3-13(9-15)11-19)12-14-5-6-16-17(10-14)23-8-7-22-16/h2-6,9-10H,7-8,12H2,1H3.
What are the key properties of 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide?
3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide has a molecular weight of 308.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 18082586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).