1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid

C25H25N3O3 — CID 71520684

IUPAC1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid
SMILESCCOc1ccc(-n2c(C(=O)O)nc3cc(NCc4ccc(CC)cc4)ccc32)cc1
InChIInChI=1S/C25H25N3O3/c1-3-17-5-7-18(8-6-17)16-26-19-9-14-23-22(15-19)27-24(25(29)30)28(23)20-10-12-21(13-11-20)31-4-2/h5-15,26H,3-4,16H2,1-2H3,(H,29,30)
InChIKeyLFJLIAFKBPAFIB-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.30
Rot. Bonds8

About 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid

1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid (PubChem CID 71520684) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid
PubChem CID71520684
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid
SMILESCCOc1ccc(-n2c(C(=O)O)nc3cc(NCc4ccc(CC)cc4)ccc32)cc1
InChIInChI=1S/C25H25N3O3/c1-3-17-5-7-18(8-6-17)16-26-19-9-14-23-22(15-19)27-24(25(29)30)28(23)20-10-12-21(13-11-20)31-4-2/h5-15,26H,3-4,16H2,1-2H3,(H,29,30)
InChIKeyLFJLIAFKBPAFIB-UHFFFAOYSA-N
XLogP5.30
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid?
The IUPAC name of 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid (CID 71520684) is 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid is CCOc1ccc(-n2c(C(=O)O)nc3cc(NCc4ccc(CC)cc4)ccc32)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid?
The InChIKey is LFJLIAFKBPAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-3-17-5-7-18(8-6-17)16-26-19-9-14-23-22(15-19)27-24(25(29)30)28(23)20-10-12-21(13-11-20)31-4-2/h5-15,26H,3-4,16H2,1-2H3,(H,29,30).
What are the key properties of 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid?
1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-[(4-ethylphenyl)methylamino]benzimidazole-2-carboxylic acid is sourced from PubChem (CID 71520684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).