1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

C16H22N2O3 — CID 66107156

IUPAC1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(CCO)Cn1c(C(C)C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O3/c1-10(2)15-17-13-8-12(16(20)21)4-5-14(13)18(15)9-11(3)6-7-19/h4-5,8,10-11,19H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyCFVZRXUNDCOQCE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.88
Rot. Bonds6

About 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 66107156) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID66107156
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(CCO)Cn1c(C(C)C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O3/c1-10(2)15-17-13-8-12(16(20)21)4-5-14(13)18(15)9-11(3)6-7-19/h4-5,8,10-11,19H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyCFVZRXUNDCOQCE-UHFFFAOYSA-N
XLogP2.88
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
2-ethyl-1-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 66107371
1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106176235
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
CID 43552592
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid
CID 94743145
1-[2-(2-hydroxyethyl)pentyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106116846
1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid
CID 106352524

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 66107156) is 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is CC(CCO)Cn1c(C(C)C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is CFVZRXUNDCOQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)15-17-13-8-12(16(20)21)4-5-14(13)18(15)9-11(3)6-7-19/h4-5,8,10-11,19H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 66107156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).