3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide

C13H17NO4 — CID 43417651

IUPAC3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCCO
InChIInChI=1S/C13H17NO4/c15-7-1-6-14-13(16)5-3-10-2-4-11-12(8-10)18-9-17-11/h2,4,8,15H,1,3,5-7,9H2,(H,14,16)
InChIKeyZAEBQGAQDWWHQY-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.85
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide

3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide (PubChem CID 43417651) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
PubChem CID43417651
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCCO
InChIInChI=1S/C13H17NO4/c15-7-1-6-14-13(16)5-3-10-2-4-11-12(8-10)18-9-17-11/h2,4,8,15H,1,3,5-7,9H2,(H,14,16)
InChIKeyZAEBQGAQDWWHQY-UHFFFAOYSA-N
XLogP0.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxypentyl)propanamide
CID 107300178
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxypropyl)acetamide
CID 92670427
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
CID 114750923
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(1,3-benzodioxol-5-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 91954466
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxy-2-methylpropyl)propanamide
CID 66169219
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide (CID 43417651) is 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide is O=C(CCc1ccc2c(c1)OCO2)NCCCO.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide?
The InChIKey is ZAEBQGAQDWWHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-7-1-6-14-13(16)5-3-10-2-4-11-12(8-10)18-9-17-11/h2,4,8,15H,1,3,5-7,9H2,(H,14,16).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide has a molecular weight of 251.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 43417651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).