1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid

C14H18N2O4 — CID 106248054

IUPAC1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCOCC(O)CCn1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O4/c1-9-15-13-11(14(18)19)4-3-5-12(13)16(9)7-6-10(17)8-20-2/h3-5,10,17H,6-8H2,1-2H3,(H,18,19)
InChIKeyVCNJDQTZHNSVAS-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.44
Rot. Bonds6

About 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid

1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 106248054) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID106248054
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCOCC(O)CCn1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O4/c1-9-15-13-11(14(18)19)4-3-5-12(13)16(9)7-6-10(17)8-20-2/h3-5,10,17H,6-8H2,1-2H3,(H,18,19)
InChIKeyVCNJDQTZHNSVAS-UHFFFAOYSA-N
XLogP1.44
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
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
4-(5-amino-2-methylbenzimidazol-1-yl)-1-methoxybutan-2-ol
CID 106248081
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-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid (CID 106248054) is 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid is COCC(O)CCn1c(C)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is VCNJDQTZHNSVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-15-13-11(14(18)19)4-3-5-12(13)16(9)7-6-10(17)8-20-2/h3-5,10,17H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid?
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106248054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).