2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid

C16H22N2O3 — CID 82940831

IUPAC2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
SMILESCCCOCCCn1c(CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O3/c1-3-9-21-10-5-8-18-14-7-6-12(16(19)20)11-13(14)17-15(18)4-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,19,20)
InChIKeyFJSJGJDVFOKJAC-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.11
Rot. Bonds8

About 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid

2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid (PubChem CID 82940831) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
PubChem CID82940831
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
SMILESCCCOCCCn1c(CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O3/c1-3-9-21-10-5-8-18-14-7-6-12(16(19)20)11-13(14)17-15(18)4-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,19,20)
InChIKeyFJSJGJDVFOKJAC-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
2-ethyl-1-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid
CID 61460804
2-cyclopropyl-1-(3-ethoxypropyl)benzimidazole-5-carboxylic acid
CID 43140489
2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid
CID 46308423
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 46309772
2-amino-1-butylbenzimidazole-5-carboxylic acid
CID 91671806
2-ethyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 114101513
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid (CID 82940831) is 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid is CCCOCCCn1c(CC)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid?
The InChIKey is FJSJGJDVFOKJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-9-21-10-5-8-18-14-7-6-12(16(19)20)11-13(14)17-15(18)4-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid?
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82940831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).