3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione

C16H17NO2 — CID 86794211

IUPAC3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione
SMILESC#CCN1C(=O)CC(CC)(c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H17NO2/c1-4-10-17-14(18)11-16(5-2,15(17)19)13-8-6-12(3)7-9-13/h1,6-9H,5,10-11H2,2-3H3
InChIKeyYROASZLUEUOGJZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.03
Rot. Bonds3

About 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione

3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione (PubChem CID 86794211) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione
PubChem CID86794211
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione
SMILESC#CCN1C(=O)CC(CC)(c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H17NO2/c1-4-10-17-14(18)11-16(5-2,15(17)19)13-8-6-12(3)7-9-13/h1,6-9H,5,10-11H2,2-3H3
InChIKeyYROASZLUEUOGJZ-UHFFFAOYSA-N
XLogP2.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
CID 97249505
(3S)-3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-methylphenyl)pyrrolidine-2,5-dione
CID 125140630
(3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124594067
(3R)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124594066
3-(4-methylphenyl)-1-prop-2-ynylimidazolidine-2,4-dione
CID 79286716
ethane;5-methyl-1-prop-2-ynylpyridin-2-one
CID 142303246
3-bromoprop-1-yne;1,4-xylene
CID 175263887
5-ethyl-1-prop-2-ynyl-3H-indol-2-one
CID 84758468
2-[(3R)-1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 125168921
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
3,3,5,5-tetramethyl-1-prop-2-ynylpiperazine-2,6-dione
CID 59408340
1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-3-methyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
CID 127677869

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione?
The IUPAC name of 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione (CID 86794211) is 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione?
The canonical SMILES for 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione is C#CCN1C(=O)CC(CC)(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione?
The InChIKey is YROASZLUEUOGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-4-10-17-14(18)11-16(5-2,15(17)19)13-8-6-12(3)7-9-13/h1,6-9H,5,10-11H2,2-3H3.
What are the key properties of 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione?
3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione has a molecular weight of 255.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(4-methylphenyl)-1-prop-2-ynylpyrrolidine-2,5-dione is sourced from PubChem (CID 86794211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).