ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate

C17H16N2O3 — CID 1484086

IUPACethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C17H16N2O3/c1-2-22-17(21)19-15-11-7-6-10-14(15)18(16(19)20)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyKXDDHXFDKBMZPM-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.86
Rot. Bonds3

About ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate

ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate (PubChem CID 1484086) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate
PubChem CID1484086
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nameethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C17H16N2O3/c1-2-22-17(21)19-15-11-7-6-10-14(15)18(16(19)20)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyKXDDHXFDKBMZPM-UHFFFAOYSA-N
XLogP2.86
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate (CID 1484086) is ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate is CCOC(=O)n1c(=O)n(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate?
The InChIKey is KXDDHXFDKBMZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-22-17(21)19-15-11-7-6-10-14(15)18(16(19)20)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate?
ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 1484086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).