1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid

C14H18N2O3 — CID 115543377

IUPAC1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCOCCCCn1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O3/c1-10-15-13-11(14(17)18)6-5-7-12(13)16(10)8-3-4-9-19-2/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyPBXXSWZPIIQPOX-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.47
Rot. Bonds6

About 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid

1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 115543377) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID115543377
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCOCCCCn1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O3/c1-10-15-13-11(14(17)18)6-5-7-12(13)16(10)8-3-4-9-19-2/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyPBXXSWZPIIQPOX-UHFFFAOYSA-N
XLogP2.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.47
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

1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid
CID 115543023
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
2-methyl-1-(2-morpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 115542771
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543164
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
CID 166152409

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid (CID 115543377) is 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid is COCCCCn1c(C)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is PBXXSWZPIIQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-15-13-11(14(17)18)6-5-7-12(13)16(10)8-3-4-9-19-2/h5-7H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid?
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).