2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid

C23H21N3O4 — CID 25164462

IUPAC2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2OC)cc1
InChIInChI=1S/C23H21N3O4/c1-29-18-10-8-17(9-11-18)24-23-25-19-13-15(22(27)28)7-12-20(19)26(23)14-16-5-3-4-6-21(16)30-2/h3-13H,14H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyRPGKSRFLYKGGBK-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.54
Rot. Bonds7

About 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid

2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 25164462) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
PubChem CID25164462
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2OC)cc1
InChIInChI=1S/C23H21N3O4/c1-29-18-10-8-17(9-11-18)24-23-25-19-13-15(22(27)28)7-12-20(19)26(23)14-16-5-3-4-6-21(16)30-2/h3-13H,14H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyRPGKSRFLYKGGBK-UHFFFAOYSA-N
XLogP4.54
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid (CID 25164462) is 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid is COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2OC)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is RPGKSRFLYKGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-29-18-10-8-17(9-11-18)24-23-25-19-13-15(22(27)28)7-12-20(19)26(23)14-16-5-3-4-6-21(16)30-2/h3-13H,14H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid?
2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25164462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).