ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate

C23H26N4O3 — CID 23551526

IUPACethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)C)c2ccccc21
InChIInChI=1S/C23H26N4O3/c1-4-30-23(29)27-20-12-8-7-11-19(20)26(22(27)28)15-21-24-17-9-5-6-10-18(17)25(21)14-13-16(2)3/h5-12,16H,4,13-15H2,1-3H3
InChIKeyNTFWYSDSRPVSNZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.25
Rot. Bonds6

About ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate

ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 23551526) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate
PubChem CID23551526
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nameethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)C)c2ccccc21
InChIInChI=1S/C23H26N4O3/c1-4-30-23(29)27-20-12-8-7-11-19(20)26(22(27)28)15-21-24-17-9-5-6-10-18(17)25(21)14-13-16(2)3/h5-12,16H,4,13-15H2,1-3H3
InChIKeyNTFWYSDSRPVSNZ-UHFFFAOYSA-N
XLogP4.25
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate 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 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate (CID 23551526) is ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate is CCOC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)C)c2ccccc21.
What is the InChIKey of ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is NTFWYSDSRPVSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-30-23(29)27-20-12-8-7-11-19(20)26(22(27)28)15-21-24-17-9-5-6-10-18(17)25(21)14-13-16(2)3/h5-12,16H,4,13-15H2,1-3H3.
What are the key properties of ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate?
ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 23551526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).