2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C20H24N4O3 — CID 8924523

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCN(CC(=O)N1CCN(c2ccccn2)CC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O3/c1-22(13-16-5-6-17-18(12-16)27-15-26-17)14-20(25)24-10-8-23(9-11-24)19-4-2-3-7-21-19/h2-7,12H,8-11,13-15H2,1H3
InChIKeyAJFGPSRGNDYVSI-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.59
Rot. Bonds5

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8924523) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID8924523
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCN(CC(=O)N1CCN(c2ccccn2)CC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O3/c1-22(13-16-5-6-17-18(12-16)27-15-26-17)14-20(25)24-10-8-23(9-11-24)19-4-2-3-7-21-19/h2-7,12H,8-11,13-15H2,1H3
InChIKeyAJFGPSRGNDYVSI-UHFFFAOYSA-N
XLogP1.59
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113163250
N-methyl-4-[[methyl-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]methyl]benzamide
CID 9125636
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 38349515
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 110344471
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
2-[methyl(3-phenylpropyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 55703482
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 55808906
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113163244
2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110854804
N-benzyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113161227
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347411

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 8924523) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is CN(CC(=O)N1CCN(c2ccccn2)CC1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is AJFGPSRGNDYVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22(13-16-5-6-17-18(12-16)27-15-26-17)14-20(25)24-10-8-23(9-11-24)19-4-2-3-7-21-19/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 368.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8924523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).