4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one

C21H29NO2 — CID 69451352

IUPAC4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one
SMILESCCCCC1CCN(C(=O)CCCc2cc3ccccc3o2)CC1
InChIInChI=1S/C21H29NO2/c1-2-3-7-17-12-14-22(15-13-17)21(23)11-6-9-19-16-18-8-4-5-10-20(18)24-19/h4-5,8,10,16-17H,2-3,6-7,9,11-15H2,1H3
InChIKeyWNLXPZGZTNNYIO-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.18
Rot. Bonds7

About 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one

4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one (PubChem CID 69451352) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one
PubChem CID69451352
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one
SMILESCCCCC1CCN(C(=O)CCCc2cc3ccccc3o2)CC1
InChIInChI=1S/C21H29NO2/c1-2-3-7-17-12-14-22(15-13-17)21(23)11-6-9-19-16-18-8-4-5-10-20(18)24-19/h4-5,8,10,16-17H,2-3,6-7,9,11-15H2,1H3
InChIKeyWNLXPZGZTNNYIO-UHFFFAOYSA-N
XLogP5.18
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one (CID 69451352) is 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one is CCCCC1CCN(C(=O)CCCc2cc3ccccc3o2)CC1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one?
The InChIKey is WNLXPZGZTNNYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-2-3-7-17-12-14-22(15-13-17)21(23)11-6-9-19-16-18-8-4-5-10-20(18)24-19/h4-5,8,10,16-17H,2-3,6-7,9,11-15H2,1H3.
What are the key properties of 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one?
4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one has a molecular weight of 327.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 69451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).