2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one

C16H22N2O4 — CID 45147871

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O4/c1-3-17-6-8-18(9-7-17)16(19)12(2)22-13-4-5-14-15(10-13)21-11-20-14/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyZWEPDCVXMHOLJU-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.35
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one

2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 45147871) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID45147871
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O4/c1-3-17-6-8-18(9-7-17)16(19)12(2)22-13-4-5-14-15(10-13)21-11-20-14/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyZWEPDCVXMHOLJU-UHFFFAOYSA-N
XLogP1.35
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 39854933
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133265374
N-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]oxyphenyl]-N-methylmethanesulfonamide
CID 133202386
2-(1,3-benzodioxol-5-yloxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 86287320
N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199915
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
7-[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 95230943
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94019495
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43885330

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 45147871) is 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)Oc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is ZWEPDCVXMHOLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-17-6-8-18(9-7-17)16(19)12(2)22-13-4-5-14-15(10-13)21-11-20-14/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one?
2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 306.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 45147871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).