3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C23H23N3O3 — CID 156799356

IUPAC3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC=CCCc1ccc(-c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C23H23N3O3/c1-3-4-5-15-6-8-16(9-7-15)17-10-11-18-20(14-17)25(2)23(29)26(18)19-12-13-21(27)24-22(19)28/h3,6-11,14,19H,1,4-5,12-13H2,2H3,(H,24,27,28)
InChIKeyNEONTEUWMFUJEA-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.10
Rot. Bonds5

About 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156799356) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID156799356
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC=CCCc1ccc(-c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C23H23N3O3/c1-3-4-5-15-6-8-16(9-7-15)17-10-11-18-20(14-17)25(2)23(29)26(18)19-12-13-21(27)24-22(19)28/h3,6-11,14,19H,1,4-5,12-13H2,2H3,(H,24,27,28)
InChIKeyNEONTEUWMFUJEA-UHFFFAOYSA-N
XLogP3.10
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde
CID 166461525
3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 172915587
3-[5-[[4-(2,2-dihydroxyethyl)cyclohexyl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166754498
3-[5-[3-(3-aminopropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694549
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-[3-methyl-5-[2-[3-(methylamino)propoxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694132
3-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 138727887
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
3-[3-methyl-5-[2-(3-methylcyclobutyl)oxyethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167663755
3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 167712757

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156799356) is 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C=CCCc1ccc(-c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1.
What is the InChIKey of 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is NEONTEUWMFUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-3-4-5-15-6-8-16(9-7-15)17-10-11-18-20(14-17)25(2)23(29)26(18)19-12-13-21(27)24-22(19)28/h3,6-11,14,19H,1,4-5,12-13H2,2H3,(H,24,27,28).
What are the key properties of 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 389.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156799356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).