1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

C16H22N2O3 — CID 43322914

IUPAC1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCOCCCn1c(C(C)C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O3/c1-4-21-9-5-8-18-14-7-6-12(16(19)20)10-13(14)17-15(18)11(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyWBRVLBMTLNPOGM-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.28
Rot. Bonds7

About 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 43322914) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID43322914
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCOCCCn1c(C(C)C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O3/c1-4-21-9-5-8-18-14-7-6-12(16(19)20)10-13(14)17-15(18)11(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyWBRVLBMTLNPOGM-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'}

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Related Compounds

3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82769807
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid
CID 46309219
2-cyclopropyl-1-(3-ethoxypropyl)benzimidazole-5-carboxylic acid
CID 43140489
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
CID 43552592
1-(3-ethoxypropyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid
CID 46308690
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 66107156
1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106176235

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 43322914) is 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is CCOCCCn1c(C(C)C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is WBRVLBMTLNPOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-21-9-5-8-18-14-7-6-12(16(19)20)10-13(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 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
1-(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 1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 43322914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).