2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide

C16H23N3O3 — CID 119392274

IUPAC2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NCCCN1CCNCC1
InChIInChI=1S/C16H23N3O3/c20-16(18-4-1-7-19-8-5-17-6-9-19)11-13-2-3-14-15(10-13)22-12-21-14/h2-3,10,17H,1,4-9,11-12H2,(H,18,20)
InChIKeyXLOLOODTRWCFCO-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.37
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide

2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide (PubChem CID 119392274) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
PubChem CID119392274
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NCCCN1CCNCC1
InChIInChI=1S/C16H23N3O3/c20-16(18-4-1-7-19-8-5-17-6-9-19)11-13-2-3-14-15(10-13)22-12-21-14/h2-3,10,17H,1,4-9,11-12H2,(H,18,20)
InChIKeyXLOLOODTRWCFCO-UHFFFAOYSA-N
XLogP0.37
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide 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

N-(3-piperazin-1-ylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 119393716
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394025
2-(4-ethylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119393088
N-(3-piperazin-1-ylpropyl)-2-(4-sulfanylphenyl)acetamide
CID 107024029
2-(2,3-dihydro-1H-inden-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119391201
2-(4-ethylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119393087
2-(4-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119164452
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
CID 82302670
2-(3-fluoro-4-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390744
2-(4-butylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119394251
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(2-piperazin-1-ylethyl)acetamide
CID 119448635

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide (CID 119392274) is 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide is O=C(Cc1ccc2c(c1)OCO2)NCCCN1CCNCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide?
The InChIKey is XLOLOODTRWCFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-16(18-4-1-7-19-8-5-17-6-9-19)11-13-2-3-14-15(10-13)22-12-21-14/h2-3,10,17H,1,4-9,11-12H2,(H,18,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide has a molecular weight of 305.38 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 119392274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).