2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone

C17H22N2O2 — CID 119576743

IUPAC2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCNC(C)C3)c2cc1C
InChIInChI=1S/C17H22N2O2/c1-11-6-15-14(10-21-16(15)7-12(11)2)8-17(20)19-5-4-18-13(3)9-19/h6-7,10,13,18H,4-5,8-9H2,1-3H3
InChIKeyFTVUHQACMYGHKY-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.41
Rot. Bonds2

About 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone

2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone (PubChem CID 119576743) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone
PubChem CID119576743
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCNC(C)C3)c2cc1C
InChIInChI=1S/C17H22N2O2/c1-11-6-15-14(10-21-16(15)7-12(11)2)8-17(20)19-5-4-18-13(3)9-19/h6-7,10,13,18H,4-5,8-9H2,1-3H3
InChIKeyFTVUHQACMYGHKY-UHFFFAOYSA-N
XLogP2.41
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(2-methylpiperazin-1-yl)ethanone
CID 119470384
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55339010
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 51152741
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251941
1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone
CID 136587791
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119479666
1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122114359
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone
CID 137339572
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 119631320
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone (CID 119576743) is 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone is Cc1cc2occ(CC(=O)N3CCNC(C)C3)c2cc1C.
What is the InChIKey of 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is FTVUHQACMYGHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-6-15-14(10-21-16(15)7-12(11)2)8-17(20)19-5-4-18-13(3)9-19/h6-7,10,13,18H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone?
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 286.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 119576743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).