ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate

C20H22N2O3 — CID 13309393

IUPACethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=O)n(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H22N2O3/c1-2-25-19(23)13-8-14-21-17-11-6-7-12-18(17)22(20(21)24)15-16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3
InChIKeyWXZXMVXTIJMLLP-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.19
Rot. Bonds7

About ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate

ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate (PubChem CID 13309393) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate
PubChem CID13309393
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=O)n(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H22N2O3/c1-2-25-19(23)13-8-14-21-17-11-6-7-12-18(17)22(20(21)24)15-16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3
InChIKeyWXZXMVXTIJMLLP-UHFFFAOYSA-N
XLogP3.19
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate (CID 13309393) is ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate is CCOC(=O)CCCn1c(=O)n(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate?
The InChIKey is WXZXMVXTIJMLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-25-19(23)13-8-14-21-17-11-6-7-12-18(17)22(20(21)24)15-16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3.
What are the key properties of ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate?
ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate has a molecular weight of 338.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-benzyl-2-oxobenzimidazol-1-yl)butanoate is sourced from PubChem (CID 13309393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).