1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone

C13H21NO — CID 90999558

IUPAC1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone
SMILESCCC1CC(C(C)(C)C)=CC(C(C)=O)=N1
InChIInChI=1S/C13H21NO/c1-6-11-7-10(13(3,4)5)8-12(14-11)9(2)15/h8,11H,6-7H2,1-5H3
InChIKeyMVILPSMGUJUEDQ-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.17
Rot. Bonds2

About 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone

1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone (PubChem CID 90999558) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone
PubChem CID90999558
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone
SMILESCCC1CC(C(C)(C)C)=CC(C(C)=O)=N1
InChIInChI=1S/C13H21NO/c1-6-11-7-10(13(3,4)5)8-12(14-11)9(2)15/h8,11H,6-7H2,1-5H3
InChIKeyMVILPSMGUJUEDQ-UHFFFAOYSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone?
The IUPAC name of 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone (CID 90999558) is 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone?
The canonical SMILES for 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone is CCC1CC(C(C)(C)C)=CC(C(C)=O)=N1.
What is the InChIKey of 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone?
The InChIKey is MVILPSMGUJUEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-6-11-7-10(13(3,4)5)8-12(14-11)9(2)15/h8,11H,6-7H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone?
1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone has a molecular weight of 207.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone is sourced from PubChem (CID 90999558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).