2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one

C18H25NO2 — CID 70494204

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one
SMILESCCC(Cc1ccc2c(c1)CCO2)C(=O)N1CCCCC1
InChIInChI=1S/C18H25NO2/c1-2-15(18(20)19-9-4-3-5-10-19)12-14-6-7-17-16(13-14)8-11-21-17/h6-7,13,15H,2-5,8-12H2,1H3
InChIKeyPTDXVTWZUWIJCI-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.20
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one

2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one (PubChem CID 70494204) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one
PubChem CID70494204
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one
SMILESCCC(Cc1ccc2c(c1)CCO2)C(=O)N1CCCCC1
InChIInChI=1S/C18H25NO2/c1-2-15(18(20)19-9-4-3-5-10-19)12-14-6-7-17-16(13-14)8-11-21-17/h6-7,13,15H,2-5,8-12H2,1H3
InChIKeyPTDXVTWZUWIJCI-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 60930882
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806404
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(piperidin-1-ylmethyl)butan-1-one;hydrochloride
CID 70496178
2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-1-pyrrolidin-1-ylethanone
CID 116851344
1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186712
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran
CID 176776889
2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid
CID 59816088
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one (CID 70494204) is 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one is CCC(Cc1ccc2c(c1)CCO2)C(=O)N1CCCCC1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one?
The InChIKey is PTDXVTWZUWIJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-15(18(20)19-9-4-3-5-10-19)12-14-6-7-17-16(13-14)8-11-21-17/h6-7,13,15H,2-5,8-12H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one?
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 70494204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).