N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide

C14H19NO3S — CID 87011212

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3S/c1-2-7-19-9-14(16)15-6-5-11-3-4-12-13(8-11)18-10-17-12/h3-4,8H,2,5-7,9-10H2,1H3,(H,15,16)
InChIKeyBZKFJWRGVGWEQQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.22
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide (PubChem CID 87011212) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
PubChem CID87011212
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3S/c1-2-7-19-9-14(16)15-6-5-11-3-4-12-13(8-11)18-10-17-12/h3-4,8H,2,5-7,9-10H2,1H3,(H,15,16)
InChIKeyBZKFJWRGVGWEQQ-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methylbutylsulfanyl)acetamide
CID 86836449
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18117954
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 87000763

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide (CID 87011212) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide is CCCSCC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide?
The InChIKey is BZKFJWRGVGWEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-7-19-9-14(16)15-6-5-11-3-4-12-13(8-11)18-10-17-12/h3-4,8H,2,5-7,9-10H2,1H3,(H,15,16).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide has a molecular weight of 281.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide is sourced from PubChem (CID 87011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).