3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

C16H22N2O3 — CID 82769807

IUPAC3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCOCCCn1c(C(C)C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H22N2O3/c1-4-21-9-5-8-18-14-10-12(16(19)20)6-7-13(14)17-15(18)11(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyFAXFVKSMAQYUJW-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.28
Rot. Bonds7

About 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 82769807) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID82769807
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCOCCCn1c(C(C)C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H22N2O3/c1-4-21-9-5-8-18-14-10-12(16(19)20)6-7-13(14)17-15(18)11(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyFAXFVKSMAQYUJW-UHFFFAOYSA-N
XLogP3.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-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

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 82769807) is 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is CCOCCCn1c(C(C)C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is FAXFVKSMAQYUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-21-9-5-8-18-14-10-12(16(19)20)6-7-13(14)17-15(18)11(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82769807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).