3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one

C16H22N2O — CID 167616983

IUPAC3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one
SMILESC=C1CCC(Cc2ccnc(C(C)(C)C)c2)C(=O)N1
InChIInChI=1S/C16H22N2O/c1-11-5-6-13(15(19)18-11)9-12-7-8-17-14(10-12)16(2,3)4/h7-8,10,13H,1,5-6,9H2,2-4H3,(H,18,19)
InChIKeyCXBHYTSSPNJGBZ-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.96
Rot. Bonds2

About 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one

3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one (PubChem CID 167616983) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one
PubChem CID167616983
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one
SMILESC=C1CCC(Cc2ccnc(C(C)(C)C)c2)C(=O)N1
InChIInChI=1S/C16H22N2O/c1-11-5-6-13(15(19)18-11)9-12-7-8-17-14(10-12)16(2,3)4/h7-8,10,13H,1,5-6,9H2,2-4H3,(H,18,19)
InChIKeyCXBHYTSSPNJGBZ-UHFFFAOYSA-N
XLogP2.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one?
The IUPAC name of 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one (CID 167616983) is 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one.
What is the SMILES notation for 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one?
The canonical SMILES for 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one is C=C1CCC(Cc2ccnc(C(C)(C)C)c2)C(=O)N1.
What is the InChIKey of 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one?
The InChIKey is CXBHYTSSPNJGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-5-6-13(15(19)18-11)9-12-7-8-17-14(10-12)16(2,3)4/h7-8,10,13H,1,5-6,9H2,2-4H3,(H,18,19).
What are the key properties of 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one?
3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one has a molecular weight of 258.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-pyridinyl)methyl]-6-methylidenepiperidin-2-one is sourced from PubChem (CID 167616983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).