3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid

C15H20N2O4 — CID 82334985

IUPAC3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid
SMILESCCCOc1ccc2c(c1)nc(CCC(=O)O)n2CCO
InChIInChI=1S/C15H20N2O4/c1-2-9-21-11-3-4-13-12(10-11)16-14(5-6-15(19)20)17(13)7-8-18/h3-4,10,18H,2,5-9H2,1H3,(H,19,20)
InChIKeyNJIQQIRNIVLDFK-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.83
Rot. Bonds8

About 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid

3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid (PubChem CID 82334985) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid
PubChem CID82334985
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid
SMILESCCCOc1ccc2c(c1)nc(CCC(=O)O)n2CCO
InChIInChI=1S/C15H20N2O4/c1-2-9-21-11-3-4-13-12(10-11)16-14(5-6-15(19)20)17(13)7-8-18/h3-4,10,18H,2,5-9H2,1H3,(H,19,20)
InChIKeyNJIQQIRNIVLDFK-UHFFFAOYSA-N
XLogP1.83
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-aminoethyl)-5-propoxybenzimidazol-1-yl]ethanol
CID 82335008
3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid
CID 82334980
2-[2-[2-(methylamino)ethyl]-5-propoxybenzimidazol-1-yl]ethanol
CID 82335082
4-[5-ethoxy-2-(3-hydroxypropyl)benzimidazol-1-yl]butan-2-one
CID 82334847
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
CID 82334272
3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid
CID 82334264
2-[5-ethoxy-1-(3-oxobutyl)benzimidazol-2-yl]acetic acid
CID 82334641
4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid
CID 82334652
3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
CID 82332498
2-[5-ethoxy-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanol
CID 82311696
4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one
CID 82334968
3-[5-ethoxy-1-(3-methylbutyl)benzimidazol-2-yl]propan-1-ol
CID 82334841

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid (CID 82334985) is 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid is CCCOc1ccc2c(c1)nc(CCC(=O)O)n2CCO.
What is the InChIKey of 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid?
The InChIKey is NJIQQIRNIVLDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-9-21-11-3-4-13-12(10-11)16-14(5-6-15(19)20)17(13)7-8-18/h3-4,10,18H,2,5-9H2,1H3,(H,19,20).
What are the key properties of 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid?
3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 82334985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).