2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride

C17H21ClN4O3 — CID 120877555

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)c1cccc2c1OCCO2
InChIInChI=1S/C17H20N4O3.ClH/c1-20-7-6-19-16(20)13-11-18-5-8-21(13)17(22)12-3-2-4-14-15(12)24-10-9-23-14;/h2-4,6-7,13,18H,5,8-11H2,1H3;1H
InChIKeyCIYBNIWMKDFTBT-UHFFFAOYSA-N
MW364.83 g/mol
LogP1.40
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride

2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120877555) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120877555
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)c1cccc2c1OCCO2
InChIInChI=1S/C17H20N4O3.ClH/c1-20-7-6-19-16(20)13-11-18-5-8-21(13)17(22)12-3-2-4-14-15(12)24-10-9-23-14;/h2-4,6-7,13,18H,5,8-11H2,1H3;1H
InChIKeyCIYBNIWMKDFTBT-UHFFFAOYSA-N
XLogP1.40
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120878288
2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120879583
2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 71639484
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120879273
(2-chloro-4,5-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120878629
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 120878125
[2-(3-chlorophenyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 120802318
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 120879066
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120878927
(2-fluoro-4-methylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120879020
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912
1-[5-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]thiophen-2-yl]ethanone;hydrochloride
CID 120880591

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride (CID 120877555) is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)c1cccc2c1OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is CIYBNIWMKDFTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.ClH/c1-20-7-6-19-16(20)13-11-18-5-8-21(13)17(22)12-3-2-4-14-15(12)24-10-9-23-14;/h2-4,6-7,13,18H,5,8-11H2,1H3;1H.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride?
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120877555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).