2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride

C17H24ClN3O3 — CID 24746817

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride
SMILESC=CCNC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-2-5-18-17(21)12-20-8-6-19(7-9-20)11-14-3-4-15-16(10-14)23-13-22-15;/h2-4,10H,1,5-9,11-13H2,(H,18,21);1H
InChIKeyWEQPLSGEBSHZLF-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.26
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride (PubChem CID 24746817) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride
PubChem CID24746817
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride
SMILESC=CCNC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-2-5-18-17(21)12-20-8-6-19(7-9-20)11-14-3-4-15-16(10-14)23-13-22-15;/h2-4,10H,1,5-9,11-13H2,(H,18,21);1H
InChIKeyWEQPLSGEBSHZLF-UHFFFAOYSA-N
XLogP1.26
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride (CID 24746817) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride is C=CCNC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride?
The InChIKey is WEQPLSGEBSHZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.ClH/c1-2-5-18-17(21)12-20-8-6-19(7-9-20)11-14-3-4-15-16(10-14)23-13-22-15;/h2-4,10H,1,5-9,11-13H2,(H,18,21);1H.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide;hydrochloride is sourced from PubChem (CID 24746817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).