3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one

C12H21NO — CID 91254576

IUPAC3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one
SMILESCC(C)CCN1C=CC(C)C(C)C1=O
InChIInChI=1S/C12H21NO/c1-9(2)5-7-13-8-6-10(3)11(4)12(13)14/h6,8-11H,5,7H2,1-4H3
InChIKeyJFPFPQZKYMNXCE-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.66
Rot. Bonds3

About 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one

3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one (PubChem CID 91254576) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one
PubChem CID91254576
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one
SMILESCC(C)CCN1C=CC(C)C(C)C1=O
InChIInChI=1S/C12H21NO/c1-9(2)5-7-13-8-6-10(3)11(4)12(13)14/h6,8-11H,5,7H2,1-4H3
InChIKeyJFPFPQZKYMNXCE-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one?
The IUPAC name of 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one (CID 91254576) is 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one is CC(C)CCN1C=CC(C)C(C)C1=O.
What is the InChIKey of 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one?
The InChIKey is JFPFPQZKYMNXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)5-7-13-8-6-10(3)11(4)12(13)14/h6,8-11H,5,7H2,1-4H3.
What are the key properties of 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one?
3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(3-methylbutyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 91254576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).