4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol

C19H20N2O4 — CID 162530950

IUPAC4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol
SMILESCOc1cc(-c2nc3cc(O)ccc3n2C2CCC2)c(C)c(O)c1O
InChIInChI=1S/C19H20N2O4/c1-10-13(9-16(25-2)18(24)17(10)23)19-20-14-8-12(22)6-7-15(14)21(19)11-4-3-5-11/h6-9,11,22-24H,3-5H2,1-2H3
InChIKeyKDIGTBDYUFUJDR-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.86
Rot. Bonds3

About 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol

4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol (PubChem CID 162530950) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol
PubChem CID162530950
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol
SMILESCOc1cc(-c2nc3cc(O)ccc3n2C2CCC2)c(C)c(O)c1O
InChIInChI=1S/C19H20N2O4/c1-10-13(9-16(25-2)18(24)17(10)23)19-20-14-8-12(22)6-7-15(14)21(19)11-4-3-5-11/h6-9,11,22-24H,3-5H2,1-2H3
InChIKeyKDIGTBDYUFUJDR-UHFFFAOYSA-N
XLogP3.86
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol?
The IUPAC name of 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol (CID 162530950) is 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol.
What is the SMILES notation for 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol?
The canonical SMILES for 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol is COc1cc(-c2nc3cc(O)ccc3n2C2CCC2)c(C)c(O)c1O.
What is the InChIKey of 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol?
The InChIKey is KDIGTBDYUFUJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-10-13(9-16(25-2)18(24)17(10)23)19-20-14-8-12(22)6-7-15(14)21(19)11-4-3-5-11/h6-9,11,22-24H,3-5H2,1-2H3.
What are the key properties of 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol?
4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol has a molecular weight of 340.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol is sourced from PubChem (CID 162530950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).