3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one

C13H21NO2 — CID 116621447

IUPAC3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one
SMILESCc1cccn(CCOCCC(C)C)c1=O
InChIInChI=1S/C13H21NO2/c1-11(2)6-9-16-10-8-14-7-4-5-12(3)13(14)15/h4-5,7,11H,6,8-10H2,1-3H3
InChIKeyCGSNXYIBKUEWLH-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.22
Rot. Bonds6

About 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one

3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one (PubChem CID 116621447) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one
PubChem CID116621447
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one
SMILESCc1cccn(CCOCCC(C)C)c1=O
InChIInChI=1S/C13H21NO2/c1-11(2)6-9-16-10-8-14-7-4-5-12(3)13(14)15/h4-5,7,11H,6,8-10H2,1-3H3
InChIKeyCGSNXYIBKUEWLH-UHFFFAOYSA-N
XLogP2.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(3-methylbutyl)pyridin-2-one
CID 59562300
1-(4-aminopentyl)-3-methylpyridin-2-one
CID 63172460
3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one
CID 114561680
ethane;3-methyl-1-propylpyridin-2-one
CID 177013538
1-(2-fluoroethyl)-3-methylpyridin-2-one
CID 116621496
5-(3-methyl-2-oxo-1-pyridinyl)pentanenitrile
CID 63172292
1-(2-ethoxyethyl)-3-propan-2-ylpyridin-2-one
CID 178098981
3-methyl-1-[2-(3-methylbutan-2-ylamino)ethyl]pyridin-2-one
CID 63172709
1-(ethoxymethyl)-3-methylpyridin-2-one
CID 116621434
3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
CID 116622737
1-(methoxymethyl)-3-methylpyridin-2-one
CID 14787164
1-(4-bromobutyl)-3-methylpyridin-2-one
CID 63172457

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one?
The IUPAC name of 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one (CID 116621447) is 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one.
What is the SMILES notation for 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one?
The canonical SMILES for 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one is Cc1cccn(CCOCCC(C)C)c1=O.
What is the InChIKey of 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one?
The InChIKey is CGSNXYIBKUEWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11(2)6-9-16-10-8-14-7-4-5-12(3)13(14)15/h4-5,7,11H,6,8-10H2,1-3H3.
What are the key properties of 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one?
3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-methylbutoxy)ethyl]pyridin-2-one is sourced from PubChem (CID 116621447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).