1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one

C12H20N2O — CID 3086906

IUPAC1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCCN(C)CC#CCN1C(=O)CCC1C
InChIInChI=1S/C12H20N2O/c1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15/h11H,4,7-10H2,1-3H3
InChIKeyDHTBHIFUXKMUGU-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.95
Rot. Bonds3

About 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one

1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one (PubChem CID 3086906) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one
PubChem CID3086906
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCCN(C)CC#CCN1C(=O)CCC1C
InChIInChI=1S/C12H20N2O/c1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15/h11H,4,7-10H2,1-3H3
InChIKeyDHTBHIFUXKMUGU-UHFFFAOYSA-N
XLogP0.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one (CID 3086906) is 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one is CCN(C)CC#CCN1C(=O)CCC1C.
What is the InChIKey of 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one?
The InChIKey is DHTBHIFUXKMUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15/h11H,4,7-10H2,1-3H3.
What are the key properties of 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one?
1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one has a molecular weight of 208.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 3086906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).