3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one

C20H29NO2 — CID 70278553

IUPAC3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one
SMILESCCCCC1(C2CNCCC2=O)OCCCC1c1ccccc1
InChIInChI=1S/C20H29NO2/c1-2-3-12-20(18-15-21-13-11-19(18)22)17(10-7-14-23-20)16-8-5-4-6-9-16/h4-6,8-9,17-18,21H,2-3,7,10-15H2,1H3
InChIKeyHTYVAKBIZXQZGR-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.69
Rot. Bonds5

About 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one

3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one (PubChem CID 70278553) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one.

Molecular Properties

Compound Name3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one
PubChem CID70278553
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one
SMILESCCCCC1(C2CNCCC2=O)OCCCC1c1ccccc1
InChIInChI=1S/C20H29NO2/c1-2-3-12-20(18-15-21-13-11-19(18)22)17(10-7-14-23-20)16-8-5-4-6-9-16/h4-6,8-9,17-18,21H,2-3,7,10-15H2,1H3
InChIKeyHTYVAKBIZXQZGR-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one?
The IUPAC name of 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one (CID 70278553) is 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one.
What is the SMILES notation for 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one?
The canonical SMILES for 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one is CCCCC1(C2CNCCC2=O)OCCCC1c1ccccc1.
What is the InChIKey of 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one?
The InChIKey is HTYVAKBIZXQZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-2-3-12-20(18-15-21-13-11-19(18)22)17(10-7-14-23-20)16-8-5-4-6-9-16/h4-6,8-9,17-18,21H,2-3,7,10-15H2,1H3.
What are the key properties of 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one?
3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one has a molecular weight of 315.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one is sourced from PubChem (CID 70278553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).