1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione

C19H23N3O3 — CID 123846046

IUPAC1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione
SMILESCCCCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1CC
InChIInChI=1S/C19H23N3O3/c1-3-5-6-7-16(23)17-15(4-2)22(19(25)18(17)24)12-8-9-13-14(10-12)21-11-20-13/h8-11,15,17H,3-7H2,1-2H3,(H,20,21)
InChIKeyMAJLLLRQZPAFMD-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.02
Rot. Bonds7

About 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione (PubChem CID 123846046) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione
PubChem CID123846046
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione
SMILESCCCCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1CC
InChIInChI=1S/C19H23N3O3/c1-3-5-6-7-16(23)17-15(4-2)22(19(25)18(17)24)12-8-9-13-14(10-12)21-11-20-13/h8-11,15,17H,3-7H2,1-2H3,(H,20,21)
InChIKeyMAJLLLRQZPAFMD-UHFFFAOYSA-N
XLogP3.02
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 123494079
1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione
CID 123225479
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123215530
1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
CID 123599027
4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281
octyl 3H-benzimidazole-5-carboxylate
CID 149159122
1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 123231992
6-pentyl-1H-benzimidazole
CID 58767911
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
1-(3H-benzimidazol-5-yl)-5-tert-butylimidazolidin-2-one
CID 51030777
1-(3H-benzimidazol-5-yl)-3-dodecylurea
CID 58973015

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione (CID 123846046) is 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione is CCCCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1CC.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione?
The InChIKey is MAJLLLRQZPAFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-5-6-7-16(23)17-15(4-2)22(19(25)18(17)24)12-8-9-13-14(10-12)21-11-20-13/h8-11,15,17H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione has a molecular weight of 341.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione is sourced from PubChem (CID 123846046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).