3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide

C16H21NO3 — CID 67599930

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide
SMILESCC(C(N)=O)C(C)C1CC1c1cccc2c1OCCO2
InChIInChI=1S/C16H21NO3/c1-9(10(2)16(17)18)12-8-13(12)11-4-3-5-14-15(11)20-7-6-19-14/h3-5,9-10,12-13H,6-8H2,1-2H3,(H2,17,18)
InChIKeyYYNWIDLPKKYALX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.32
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide

3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide (PubChem CID 67599930) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide
PubChem CID67599930
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide
SMILESCC(C(N)=O)C(C)C1CC1c1cccc2c1OCCO2
InChIInChI=1S/C16H21NO3/c1-9(10(2)16(17)18)12-8-13(12)11-4-3-5-14-15(11)20-7-6-19-14/h3-5,9-10,12-13H,6-8H2,1-2H3,(H2,17,18)
InChIKeyYYNWIDLPKKYALX-UHFFFAOYSA-N
XLogP2.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide (CID 67599930) is 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide is CC(C(N)=O)C(C)C1CC1c1cccc2c1OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide?
The InChIKey is YYNWIDLPKKYALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-9(10(2)16(17)18)12-8-13(12)11-4-3-5-14-15(11)20-7-6-19-14/h3-5,9-10,12-13H,6-8H2,1-2H3,(H2,17,18).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide?
3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide has a molecular weight of 275.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]-2-methylbutanamide is sourced from PubChem (CID 67599930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).