2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile

C16H19N3O2 — CID 107804189

IUPAC2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile
SMILESCCC(C)N1C(=O)CC(Nc2cccc(C)c2C#N)C1=O
InChIInChI=1S/C16H19N3O2/c1-4-11(3)19-15(20)8-14(16(19)21)18-13-7-5-6-10(2)12(13)9-17/h5-7,11,14,18H,4,8H2,1-3H3
InChIKeyYMGYOAZJAXIUAG-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.20
Rot. Bonds4

About 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile

2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile (PubChem CID 107804189) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile
PubChem CID107804189
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile
SMILESCCC(C)N1C(=O)CC(Nc2cccc(C)c2C#N)C1=O
InChIInChI=1S/C16H19N3O2/c1-4-11(3)19-15(20)8-14(16(19)21)18-13-7-5-6-10(2)12(13)9-17/h5-7,11,14,18H,4,8H2,1-3H3
InChIKeyYMGYOAZJAXIUAG-UHFFFAOYSA-N
XLogP2.20
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-methylanilino)-1-butan-2-ylpyrrolidine-2,5-dione
CID 107633469
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile
CID 82016968
1-butan-2-yl-3-(2-fluoro-4-methylanilino)pyrrolidine-2,5-dione
CID 43638252
2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile
CID 43636189
1-butan-2-yl-3-(3-chloroanilino)pyrrolidine-2,5-dione
CID 43638142
1-butan-2-yl-3-(2-chloro-5-fluoroanilino)pyrrolidine-2,5-dione
CID 107528066
3-(2-bromo-6-fluoroanilino)-1-butan-2-ylpyrrolidine-2,5-dione
CID 107598669
1-butan-2-yl-3-(pyridin-3-ylamino)pyrrolidine-2,5-dione
CID 43638129
2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile
CID 43636859
3-(3-bromo-5-methylanilino)-1-butan-2-ylpyrrolidine-2,5-dione
CID 107582972
1-butan-2-yl-3-[(5-methyl-1,2-oxazol-3-yl)amino]pyrrolidine-2,5-dione
CID 43638134
3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile
CID 43637969

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile?
The IUPAC name of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile (CID 107804189) is 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile is CCC(C)N1C(=O)CC(Nc2cccc(C)c2C#N)C1=O.
What is the InChIKey of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile?
The InChIKey is YMGYOAZJAXIUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-11(3)19-15(20)8-14(16(19)21)18-13-7-5-6-10(2)12(13)9-17/h5-7,11,14,18H,4,8H2,1-3H3.
What are the key properties of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile?
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile is sourced from PubChem (CID 107804189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).