1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one

C13H22N2O — CID 3086900

IUPAC1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCCN(CC)CC#CCN1C(=O)CCC1C
InChIInChI=1S/C13H22N2O/c1-4-14(5-2)10-6-7-11-15-12(3)8-9-13(15)16/h12H,4-5,8-11H2,1-3H3
InChIKeyJAQGGIPGDYWRJW-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.34
Rot. Bonds4

About 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one

1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one (PubChem CID 3086900) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one
PubChem CID3086900
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCCN(CC)CC#CCN1C(=O)CCC1C
InChIInChI=1S/C13H22N2O/c1-4-14(5-2)10-6-7-11-15-12(3)8-9-13(15)16/h12H,4-5,8-11H2,1-3H3
InChIKeyJAQGGIPGDYWRJW-UHFFFAOYSA-N
XLogP1.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.34
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-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one (CID 3086900) is 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one is CCN(CC)CC#CCN1C(=O)CCC1C.
What is the InChIKey of 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one?
The InChIKey is JAQGGIPGDYWRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-14(5-2)10-6-7-11-15-12(3)8-9-13(15)16/h12H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one?
1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one has a molecular weight of 222.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 3086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).