3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid

C15H20N2O4 — CID 106188849

IUPAC3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2cccc(C(=O)O)c2n1C(CO)COC
InChIInChI=1S/C15H20N2O4/c1-3-5-13-16-12-7-4-6-11(15(19)20)14(12)17(13)10(8-18)9-21-2/h4,6-7,10,18H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyMEXXXZPFTMJUMY-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.87
Rot. Bonds7

About 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid

3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid (PubChem CID 106188849) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
PubChem CID106188849
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2cccc(C(=O)O)c2n1C(CO)COC
InChIInChI=1S/C15H20N2O4/c1-3-5-13-16-12-7-4-6-11(15(19)20)14(12)17(13)10(8-18)9-21-2/h4,6-7,10,18H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyMEXXXZPFTMJUMY-UHFFFAOYSA-N
XLogP1.87
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylbutan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 115932628
3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
CID 106842855
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
3-(1-methylcyclopropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113485834
3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid
CID 112577070
3-cyclobutyl-2-propylbenzimidazole-4-carboxylic acid
CID 112577260
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
3-cyclohexyl-2-propylbenzimidazole-4-carboxylic acid
CID 115932845
2-ethyl-3-(5-hydroxypentan-2-yl)benzimidazole-4-carboxylic acid
CID 115933618
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106346772
1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 65313317

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid (CID 106188849) is 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid is CCCc1nc2cccc(C(=O)O)c2n1C(CO)COC.
What is the InChIKey of 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid?
The InChIKey is MEXXXZPFTMJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-5-13-16-12-7-4-6-11(15(19)20)14(12)17(13)10(8-18)9-21-2/h4,6-7,10,18H,3,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid?
3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106188849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).