methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate

C23H28N2O3 — CID 118706309

IUPACmethyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
SMILESCCOc1ccc(Cc2nc3cc(C(=O)OC)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C23H28N2O3/c1-5-28-19-9-6-17(7-10-19)14-22-24-20-15-18(23(26)27-4)8-11-21(20)25(22)13-12-16(2)3/h6-11,15-16H,5,12-14H2,1-4H3
InChIKeyIXVJUXFJJGHWCY-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.86
Rot. Bonds8

About methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate

methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate (PubChem CID 118706309) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
PubChem CID118706309
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
SMILESCCOc1ccc(Cc2nc3cc(C(=O)OC)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C23H28N2O3/c1-5-28-19-9-6-17(7-10-19)14-22-24-20-15-18(23(26)27-4)8-11-21(20)25(22)13-12-16(2)3/h6-11,15-16H,5,12-14H2,1-4H3
InChIKeyIXVJUXFJJGHWCY-UHFFFAOYSA-N
XLogP4.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-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 methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate (CID 118706309) is methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate is CCOc1ccc(Cc2nc3cc(C(=O)OC)ccc3n2CCC(C)C)cc1.
What is the InChIKey of methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The InChIKey is IXVJUXFJJGHWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-5-28-19-9-6-17(7-10-19)14-22-24-20-15-18(23(26)27-4)8-11-21(20)25(22)13-12-16(2)3/h6-11,15-16H,5,12-14H2,1-4H3.
What are the key properties of methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 118706309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).