1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one

C13H22N2O — CID 168500476

IUPAC1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCCN(CC)CC)C1
InChIInChI=1S/C13H22N2O/c1-4-12-10-13(16)15(11-12)9-7-8-14(5-2)6-3/h1,12H,5-11H2,2-3H3
InChIKeyRBSXJIMBPIQXFY-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.20
Rot. Bonds6

About 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one

1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168500476) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one
PubChem CID168500476
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCCN(CC)CC)C1
InChIInChI=1S/C13H22N2O/c1-4-12-10-13(16)15(11-12)9-7-8-14(5-2)6-3/h1,12H,5-11H2,2-3H3
InChIKeyRBSXJIMBPIQXFY-UHFFFAOYSA-N
XLogP1.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708199
4-ethynyl-1-(3-trihydroxysilylpropyl)pyrrolidin-2-one
CID 168501595
1-[2-(ethylamino)ethyl]-4-ethynylpyrrolidin-2-one
CID 168500489
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168500542
4-amino-1-[3-(dipropylamino)propyl]pyrrolidin-2-one
CID 168699218
1-[2-(2-aminoethylamino)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501612
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-N,N-dimethylacetamide
CID 168500605
1-(cyclopropylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501550
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168501623
1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one
CID 168500673
4-ethynyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 168501624
1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501644

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one (CID 168500476) is 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(CCCN(CC)CC)C1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is RBSXJIMBPIQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-12-10-13(16)15(11-12)9-7-8-14(5-2)6-3/h1,12H,5-11H2,2-3H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one?
1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 222.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).