1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione

C18H17N5O3 — CID 123225479

IUPAC1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione
SMILESCCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cnc[nH]1
InChIInChI=1S/C18H17N5O3/c1-2-3-14(24)15-16(13-7-19-8-20-13)23(18(26)17(15)25)10-4-5-11-12(6-10)22-9-21-11/h4-9,15-16H,2-3H2,1H3,(H,19,20)(H,21,22)
InChIKeyNRHJIVFHLAMARO-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.93
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione (PubChem CID 123225479) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione
PubChem CID123225479
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione
SMILESCCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cnc[nH]1
InChIInChI=1S/C18H17N5O3/c1-2-3-14(24)15-16(13-7-19-8-20-13)23(18(26)17(15)25)10-4-5-11-12(6-10)22-9-21-11/h4-9,15-16H,2-3H2,1H3,(H,19,20)(H,21,22)
InChIKeyNRHJIVFHLAMARO-UHFFFAOYSA-N
XLogP1.93
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione
CID 123846046
1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 123494079
1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123215530
4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281
1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
CID 123599027
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 123231992
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 123757557
(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 51029940
3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 67036550

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione (CID 123225479) is 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione is CCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cnc[nH]1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione?
The InChIKey is NRHJIVFHLAMARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-2-3-14(24)15-16(13-7-19-8-20-13)23(18(26)17(15)25)10-4-5-11-12(6-10)22-9-21-11/h4-9,15-16H,2-3H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione has a molecular weight of 351.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123225479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).