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

C17H21N3O3 — CID 166800461

IUPAC3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC(C)Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C17H21N3O3/c1-10(2)9-11-5-4-6-12-15(11)19(3)17(23)20(12)13-7-8-14(21)18-16(13)22/h4-6,10,13H,7-9H2,1-3H3,(H,18,21,22)
InChIKeyMIRIAWQJHJRLBK-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.52
Rot. Bonds3

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

3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166800461) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166800461
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC(C)Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C17H21N3O3/c1-10(2)9-11-5-4-6-12-15(11)19(3)17(23)20(12)13-7-8-14(21)18-16(13)22/h4-6,10,13H,7-9H2,1-3H3,(H,18,21,22)
InChIKeyMIRIAWQJHJRLBK-UHFFFAOYSA-N
XLogP1.52
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.52
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-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
3-[4-[(1-tert-butylpiperidin-4-yl)oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175985107
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
3-[3-methyl-4-[[methyl-[3-(methylamino)propyl]amino]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599064
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 175814867
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166800461) is 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(C)Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is MIRIAWQJHJRLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)9-11-5-4-6-12-15(11)19(3)17(23)20(12)13-7-8-14(21)18-16(13)22/h4-6,10,13H,7-9H2,1-3H3,(H,18,21,22).
What are the key properties of 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 315.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166800461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).