2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride

C21H24ClN3O2 — CID 120732658

IUPAC2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
SMILESCc1ccc2c(CC(=O)N3CCNCC3c3cccnc3)coc2c1C.Cl
InChIInChI=1S/C21H23N3O2.ClH/c1-14-5-6-18-17(13-26-21(18)15(14)2)10-20(25)24-9-8-23-12-19(24)16-4-3-7-22-11-16;/h3-7,11,13,19,23H,8-10,12H2,1-2H3;1H
InChIKeyXRZBCORWYBMZOF-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.58
Rot. Bonds3

About 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride

2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 120732658) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID120732658
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
SMILESCc1ccc2c(CC(=O)N3CCNCC3c3cccnc3)coc2c1C.Cl
InChIInChI=1S/C21H23N3O2.ClH/c1-14-5-6-18-17(13-26-21(18)15(14)2)10-20(25)24-9-8-23-12-19(24)16-4-3-7-22-11-16;/h3-7,11,13,19,23H,8-10,12H2,1-2H3;1H
InChIKeyXRZBCORWYBMZOF-UHFFFAOYSA-N
XLogP3.58
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride with MolForge

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732156
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
1-(2-pyridin-3-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 120729581
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
2-(3-fluoro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731152
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120730344
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
N-methyl-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]acetamide
CID 120729613
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride (CID 120732658) is 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride is Cc1ccc2c(CC(=O)N3CCNCC3c3cccnc3)coc2c1C.Cl.
What is the InChIKey of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is XRZBCORWYBMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.ClH/c1-14-5-6-18-17(13-26-21(18)15(14)2)10-20(25)24-9-8-23-12-19(24)16-4-3-7-22-11-16;/h3-7,11,13,19,23H,8-10,12H2,1-2H3;1H.
What are the key properties of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 385.90 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120732658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).