2-(1,3-benzodioxol-5-ylmethoxy)butanamide

C12H15NO4 — CID 62900487

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)butanamide
SMILESCCC(OCc1ccc2c(c1)OCO2)C(N)=O
InChIInChI=1S/C12H15NO4/c1-2-9(12(13)14)15-6-8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,2,6-7H2,1H3,(H2,13,14)
InChIKeyQKALOGPFDROZCI-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.20
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethoxy)butanamide

2-(1,3-benzodioxol-5-ylmethoxy)butanamide (PubChem CID 62900487) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)butanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)butanamide
PubChem CID62900487
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)butanamide
SMILESCCC(OCc1ccc2c(c1)OCO2)C(N)=O
InChIInChI=1S/C12H15NO4/c1-2-9(12(13)14)15-6-8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,2,6-7H2,1H3,(H2,13,14)
InChIKeyQKALOGPFDROZCI-UHFFFAOYSA-N
XLogP1.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)butanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)butanamide (CID 62900487) is 2-(1,3-benzodioxol-5-ylmethoxy)butanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)butanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)butanamide is CCC(OCc1ccc2c(c1)OCO2)C(N)=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)butanamide?
The InChIKey is QKALOGPFDROZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-9(12(13)14)15-6-8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,2,6-7H2,1H3,(H2,13,14).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)butanamide?
2-(1,3-benzodioxol-5-ylmethoxy)butanamide has a molecular weight of 237.25 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)butanamide is sourced from PubChem (CID 62900487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).