[4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone

C21H26N2O2 — CID 59577184

IUPAC[4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCC(C)(C)c1ccccc1OC1CCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)17-8-4-5-10-19(17)25-16-11-14-23(15-12-16)20(24)18-9-6-7-13-22-18/h4-10,13,16H,11-12,14-15H2,1-3H3
InChIKeySHJPHAPMYYIOPL-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.06
Rot. Bonds3

About [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone

[4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 59577184) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID59577184
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCC(C)(C)c1ccccc1OC1CCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)17-8-4-5-10-19(17)25-16-11-14-23(15-12-16)20(24)18-9-6-7-13-22-18/h4-10,13,16H,11-12,14-15H2,1-3H3
InChIKeySHJPHAPMYYIOPL-UHFFFAOYSA-N
XLogP4.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone (CID 59577184) is [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone is CC(C)(C)c1ccccc1OC1CCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is SHJPHAPMYYIOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,3)17-8-4-5-10-19(17)25-16-11-14-23(15-12-16)20(24)18-9-6-7-13-22-18/h4-10,13,16H,11-12,14-15H2,1-3H3.
What are the key properties of [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone?
[4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 338.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 59577184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).