2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C21H28N2O2 — CID 51504317

IUPAC2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1ccc2c(CC(=O)N3CCCC[C@H]3CN3CCCC3)coc2c1
InChIInChI=1S/C21H28N2O2/c1-16-7-8-19-17(15-25-20(19)12-16)13-21(24)23-11-3-2-6-18(23)14-22-9-4-5-10-22/h7-8,12,15,18H,2-6,9-11,13-14H2,1H3/t18-/m0/s1
InChIKeyWQAMDCXDBXPLBO-SFHVURJKSA-N
MW340.47 g/mol
LogP3.76
Rot. Bonds4

About 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 51504317) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID51504317
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1ccc2c(CC(=O)N3CCCC[C@H]3CN3CCCC3)coc2c1
InChIInChI=1S/C21H28N2O2/c1-16-7-8-19-17(15-25-20(19)12-16)13-21(24)23-11-3-2-6-18(23)14-22-9-4-5-10-22/h7-8,12,15,18H,2-6,9-11,13-14H2,1H3/t18-/m0/s1
InChIKeyWQAMDCXDBXPLBO-SFHVURJKSA-N
XLogP3.76
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-1-benzofuran-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 18872264
1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239499
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92560101
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
2-(6-methyl-1-benzofuran-3-yl)-1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone
CID 124957195
3-[(2R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidin-2-yl]propanoic acid
CID 97338925
1-[(2R)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 124970536
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 119631320
2-(6-methyl-1-benzofuran-3-yl)-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505096
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985
(3,5-dimethyl-1H-indol-2-yl)-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 97123700
2-(6-methyl-1-benzofuran-3-yl)-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124964719

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 51504317) is 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is Cc1ccc2c(CC(=O)N3CCCC[C@H]3CN3CCCC3)coc2c1.
What is the InChIKey of 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is WQAMDCXDBXPLBO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-7-8-19-17(15-25-20(19)12-16)13-21(24)23-11-3-2-6-18(23)14-22-9-4-5-10-22/h7-8,12,15,18H,2-6,9-11,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 340.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51504317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).