3-(1,3-benzodioxol-5-yl)-N-butylpropanamide

C14H19NO3 — CID 53278203

IUPAC3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
SMILESCCCCNC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-2-3-8-15-14(16)7-5-11-4-6-12-13(9-11)18-10-17-12/h4,6,9H,2-3,5,7-8,10H2,1H3,(H,15,16)
InChIKeyYZTRHAZDBBAQAQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.26
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide

3-(1,3-benzodioxol-5-yl)-N-butylpropanamide (PubChem CID 53278203) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
PubChem CID53278203
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
SMILESCCCCNC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-2-3-8-15-14(16)7-5-11-4-6-12-13(9-11)18-10-17-12/h4,6,9H,2-3,5,7-8,10H2,1H3,(H,15,16)
InChIKeyYZTRHAZDBBAQAQ-UHFFFAOYSA-N
XLogP2.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxypentyl)propanamide
CID 107300178
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide (CID 53278203) is 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide is CCCCNC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide?
The InChIKey is YZTRHAZDBBAQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-8-15-14(16)7-5-11-4-6-12-13(9-11)18-10-17-12/h4,6,9H,2-3,5,7-8,10H2,1H3,(H,15,16).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide has a molecular weight of 249.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-butylpropanamide is sourced from PubChem (CID 53278203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).