2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone

C18H22N4O3 — CID 120879066

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
SMILESCn1ccnc1C1CNCCN1C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N4O3/c1-21-6-5-20-18(21)14-12-19-4-7-22(14)17(23)11-13-2-3-15-16(10-13)25-9-8-24-15/h2-3,5-6,10,14,19H,4,7-9,11-12H2,1H3
InChIKeySGNRRSBWQABOKR-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.91
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 120879066) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
PubChem CID120879066
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
SMILESCn1ccnc1C1CNCCN1C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N4O3/c1-21-6-5-20-18(21)14-12-19-4-7-22(14)17(23)11-13-2-3-15-16(10-13)25-9-8-24-15/h2-3,5-6,10,14,19H,4,7-9,11-12H2,1H3
InChIKeySGNRRSBWQABOKR-UHFFFAOYSA-N
XLogP0.91
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120877315
2-(4-ethoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120878647
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 120877941
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120878181
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 120869984
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;hydrochloride
CID 120878511
2-(2-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879127
2-(2,6-dichlorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120880473
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120877555
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 120878290
4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120877849
2-(2-methoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120878371

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone (CID 120879066) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone is Cn1ccnc1C1CNCCN1C(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is SGNRRSBWQABOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-6-5-20-18(21)14-12-19-4-7-22(14)17(23)11-13-2-3-15-16(10-13)25-9-8-24-15/h2-3,5-6,10,14,19H,4,7-9,11-12H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 342.40 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 120879066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).