3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione

C21H29N3O3 — CID 176968495

IUPAC3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
SMILESCCCCC(CCC)c1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C21H29N3O3/c1-4-6-8-14(7-5-2)15-9-10-16-18(13-15)23(3)21(27)24(16)17-11-12-19(25)22-20(17)26/h9-10,13-14,17H,4-8,11-12H2,1-3H3,(H,22,25,26)
InChIKeySYPWTXKCGFGFSS-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.39
Rot. Bonds7

About 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione

3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione (PubChem CID 176968495) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
PubChem CID176968495
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
SMILESCCCCC(CCC)c1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C21H29N3O3/c1-4-6-8-14(7-5-2)15-9-10-16-18(13-15)23(3)21(27)24(16)17-11-12-19(25)22-20(17)26/h9-10,13-14,17H,4-8,11-12H2,1-3H3,(H,22,25,26)
InChIKeySYPWTXKCGFGFSS-UHFFFAOYSA-N
XLogP3.39
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione with MolForge

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Related Compounds

3-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 138727887
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[5-[(3S)-3-ethylpyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170262272
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 172915587
3-[5-[3-(3-aminopropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694549
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
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
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione (CID 176968495) is 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione is CCCCC(CCC)c1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The InChIKey is SYPWTXKCGFGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-6-8-14(7-5-2)15-9-10-16-18(13-15)23(3)21(27)24(16)17-11-12-19(25)22-20(17)26/h9-10,13-14,17H,4-8,11-12H2,1-3H3,(H,22,25,26).
What are the key properties of 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione has a molecular weight of 371.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-octan-4-yl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 176968495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).