4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one

C22H31NO2 — CID 10132129

IUPAC4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one
SMILESCCCCC1CCN(CCCC(=O)c2oc3ccccc3c2C)CC1
InChIInChI=1S/C22H31NO2/c1-3-4-8-18-12-15-23(16-13-18)14-7-10-20(24)22-17(2)19-9-5-6-11-21(19)25-22/h5-6,9,11,18H,3-4,7-8,10,12-16H2,1-2H3
InChIKeyYQXKSYMQPBCIJG-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.61
Rot. Bonds8

About 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one

4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one (PubChem CID 10132129) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one
PubChem CID10132129
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one
SMILESCCCCC1CCN(CCCC(=O)c2oc3ccccc3c2C)CC1
InChIInChI=1S/C22H31NO2/c1-3-4-8-18-12-15-23(16-13-18)14-7-10-20(24)22-17(2)19-9-5-6-11-21(19)25-22/h5-6,9,11,18H,3-4,7-8,10,12-16H2,1-2H3
InChIKeyYQXKSYMQPBCIJG-UHFFFAOYSA-N
XLogP5.61
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one?
The IUPAC name of 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one (CID 10132129) is 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one.
What is the SMILES notation for 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one?
The canonical SMILES for 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one is CCCCC1CCN(CCCC(=O)c2oc3ccccc3c2C)CC1.
What is the InChIKey of 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one?
The InChIKey is YQXKSYMQPBCIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-3-4-8-18-12-15-23(16-13-18)14-7-10-20(24)22-17(2)19-9-5-6-11-21(19)25-22/h5-6,9,11,18H,3-4,7-8,10,12-16H2,1-2H3.
What are the key properties of 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one?
4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one has a molecular weight of 341.50 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one is sourced from PubChem (CID 10132129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).