3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione

C16H17N3O3 — CID 164567593

IUPAC3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
SMILESC=C(C)c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C16H17N3O3/c1-9(2)10-5-4-6-11-14(10)18(3)16(22)19(11)12-7-8-13(20)17-15(12)21/h4-6,12H,1,7-8H2,2-3H3,(H,17,20,21)
InChIKeyYTNBLXBODGFYLM-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.35
Rot. Bonds2

About 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione

3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione (PubChem CID 164567593) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
PubChem CID164567593
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
SMILESC=C(C)c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C16H17N3O3/c1-9(2)10-5-4-6-11-14(10)18(3)16(22)19(11)12-7-8-13(20)17-15(12)21/h4-6,12H,1,7-8H2,2-3H3,(H,17,20,21)
InChIKeyYTNBLXBODGFYLM-UHFFFAOYSA-N
XLogP1.35
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155391045
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-(3,7-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 156836715
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione (CID 164567593) is 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione is C=C(C)c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione?
The InChIKey is YTNBLXBODGFYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-9(2)10-5-4-6-11-14(10)18(3)16(22)19(11)12-7-8-13(20)17-15(12)21/h4-6,12H,1,7-8H2,2-3H3,(H,17,20,21).
What are the key properties of 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione?
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione has a molecular weight of 299.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 164567593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).