diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate

C15H17N3O6 — CID 121329545

IUPACdiethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate
SMILESCCOC(=O)C(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OCC
InChIInChI=1S/C15H17N3O6/c1-3-23-13(20)11(14(21)24-4-2)12(19)16-8-5-6-9-10(7-8)18-15(22)17-9/h5-7,11H,3-4H2,1-2H3,(H,16,19)(H2,17,18,22)
InChIKeySJIHQEXLXNYNFZ-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.54
Rot. Bonds6

About diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate

diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate (PubChem CID 121329545) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate
PubChem CID121329545
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Namediethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate
SMILESCCOC(=O)C(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OCC
InChIInChI=1S/C15H17N3O6/c1-3-23-13(20)11(14(21)24-4-2)12(19)16-8-5-6-9-10(7-8)18-15(22)17-9/h5-7,11H,3-4H2,1-2H3,(H,16,19)(H2,17,18,22)
InChIKeySJIHQEXLXNYNFZ-UHFFFAOYSA-N
XLogP0.54
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate
CID 126656234
3-amino-2-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 62670322
2,2-difluoro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 103605142
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
2-amino-5-methoxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanamide
CID 81082977
2-amino-4-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 43620690
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
CID 9063294
methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
CID 99636827
methyl 2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]acetate
CID 115142201
1-amino-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 115192410
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549941
(2R)-2-(4-fluorophenoxy)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 26700139

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate?
The IUPAC name of diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate (CID 121329545) is diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate is CCOC(=O)C(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate?
The InChIKey is SJIHQEXLXNYNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-3-23-13(20)11(14(21)24-4-2)12(19)16-8-5-6-9-10(7-8)18-15(22)17-9/h5-7,11H,3-4H2,1-2H3,(H,16,19)(H2,17,18,22).
What are the key properties of diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate?
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate has a molecular weight of 335.32 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate is sourced from PubChem (CID 121329545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).