1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid

C17H22N2O4 — CID 46308690

IUPAC1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid
SMILESCCOCCCn1c(C2CCCO2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H22N2O4/c1-2-22-9-4-8-19-14-7-6-12(17(20)21)11-13(14)18-16(19)15-5-3-10-23-15/h6-7,11,15H,2-5,8-10H2,1H3,(H,20,21)
InChIKeyNXTLOHYQFZUXRE-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.01
Rot. Bonds7

About 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid

1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 46308690) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid
PubChem CID46308690
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid
SMILESCCOCCCn1c(C2CCCO2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H22N2O4/c1-2-22-9-4-8-19-14-7-6-12(17(20)21)11-13(14)18-16(19)15-5-3-10-23-15/h6-7,11,15H,2-5,8-10H2,1H3,(H,20,21)
InChIKeyNXTLOHYQFZUXRE-UHFFFAOYSA-N
XLogP3.01
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid
CID 46309230
2-cyclopropyl-1-(3-ethoxypropyl)benzimidazole-5-carboxylic acid
CID 43140489
5-chloro-1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole
CID 46309298
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
2-cyclobutyl-1-propylbenzimidazole-5-carboxylic acid
CID 82483518
2-[(2S)-oxolan-2-yl]-1-(3-phenoxypropyl)benzimidazole
CID 51430251
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831
3-[5-chloro-2-(oxolan-2-yl)benzimidazol-1-yl]propan-1-ol
CID 46308488
1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole
CID 17000130
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82769807
2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid
CID 46309219

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid (CID 46308690) is 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid is CCOCCCn1c(C2CCCO2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is NXTLOHYQFZUXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-22-9-4-8-19-14-7-6-12(17(20)21)11-13(14)18-16(19)15-5-3-10-23-15/h6-7,11,15H,2-5,8-10H2,1H3,(H,20,21).
What are the key properties of 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid?
1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46308690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).