1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid

C15H20N2O3 — CID 83187971

IUPAC1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2cc(C(=O)O)ccc2n1C(C)CCO
InChIInChI=1S/C15H20N2O3/c1-3-4-14-16-12-9-11(15(19)20)5-6-13(12)17(14)10(2)7-8-18/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyDXGGVHLNVIYTHU-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.63
Rot. Bonds6

About 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid

1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid (PubChem CID 83187971) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
PubChem CID83187971
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2cc(C(=O)O)ccc2n1C(C)CCO
InChIInChI=1S/C15H20N2O3/c1-3-4-14-16-12-9-11(15(19)20)5-6-13(12)17(14)10(2)7-8-18/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyDXGGVHLNVIYTHU-UHFFFAOYSA-N
XLogP2.63
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid (CID 83187971) is 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid is CCCc1nc2cc(C(=O)O)ccc2n1C(C)CCO.
What is the InChIKey of 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid?
The InChIKey is DXGGVHLNVIYTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-4-14-16-12-9-11(15(19)20)5-6-13(12)17(14)10(2)7-8-18/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid?
1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 83187971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).