4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one

C14H18N2O3 — CID 117013566

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
SMILESCCN1CCN(Cc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C14H18N2O3/c1-2-16-6-5-15(9-14(16)17)8-11-3-4-12-13(7-11)19-10-18-12/h3-4,7H,2,5-6,8-10H2,1H3
InChIKeyBFQAGAORHXXYJB-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.08
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one

4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one (PubChem CID 117013566) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
PubChem CID117013566
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
SMILESCCN1CCN(Cc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C14H18N2O3/c1-2-16-6-5-15(9-14(16)17)8-11-3-4-12-13(7-11)19-10-18-12/h3-4,7H,2,5-6,8-10H2,1H3
InChIKeyBFQAGAORHXXYJB-UHFFFAOYSA-N
XLogP1.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one
CID 77091740
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
CID 77080701
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one (CID 117013566) is 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one is CCN1CCN(Cc2ccc3c(c2)OCO3)CC1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one?
The InChIKey is BFQAGAORHXXYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-16-6-5-15(9-14(16)17)8-11-3-4-12-13(7-11)19-10-18-12/h3-4,7H,2,5-6,8-10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one?
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one is sourced from PubChem (CID 117013566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).