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

C17H23N3O3 — CID 3230361

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H23N3O3/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)
InChIKeyNFAFGEOEIHLLRN-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.84
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 3230361) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID3230361
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H23N3O3/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)
InChIKeyNFAFGEOEIHLLRN-UHFFFAOYSA-N
XLogP0.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 31000776
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9034996
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2697732
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
CID 17413436
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8559428
N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 8531597

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide (CID 3230361) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is NFAFGEOEIHLLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/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).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 317.39 g/mol, XLogP of 0.84, 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 is sourced from PubChem (CID 3230361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).