2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid

C23H28N4O4 — CID 69152851

IUPAC2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid
SMILESCOCCN1CCN(c2cccc(-n3c(CCO)nc4cc(C(=O)O)ccc43)c2)CC1
InChIInChI=1S/C23H28N4O4/c1-31-14-12-25-8-10-26(11-9-25)18-3-2-4-19(16-18)27-21-6-5-17(23(29)30)15-20(21)24-22(27)7-13-28/h2-6,15-16,28H,7-14H2,1H3,(H,29,30)
InChIKeyWMSLMTPTHZDAIT-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.03
Rot. Bonds8

About 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid

2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 69152851) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID69152851
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid
SMILESCOCCN1CCN(c2cccc(-n3c(CCO)nc4cc(C(=O)O)ccc43)c2)CC1
InChIInChI=1S/C23H28N4O4/c1-31-14-12-25-8-10-26(11-9-25)18-3-2-4-19(16-18)27-21-6-5-17(23(29)30)15-20(21)24-22(27)7-13-28/h2-6,15-16,28H,7-14H2,1H3,(H,29,30)
InChIKeyWMSLMTPTHZDAIT-UHFFFAOYSA-N
XLogP2.03
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid (CID 69152851) is 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid is COCCN1CCN(c2cccc(-n3c(CCO)nc4cc(C(=O)O)ccc43)c2)CC1.
What is the InChIKey of 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is WMSLMTPTHZDAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-31-14-12-25-8-10-26(11-9-25)18-3-2-4-19(16-18)27-21-6-5-17(23(29)30)15-20(21)24-22(27)7-13-28/h2-6,15-16,28H,7-14H2,1H3,(H,29,30).
What are the key properties of 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid?
2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 69152851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).