1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one

C16H24N2O3 — CID 23077105

IUPAC1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one
SMILESCCC(O)Cn1c(=O)n(CC(O)CC)c2c(C)cccc21
InChIInChI=1S/C16H24N2O3/c1-4-12(19)9-17-14-8-6-7-11(3)15(14)18(16(17)21)10-13(20)5-2/h6-8,12-13,19-20H,4-5,9-10H2,1-3H3
InChIKeyIYFFEQWXEANARY-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.65
Rot. Bonds6

About 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one

1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one (PubChem CID 23077105) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one
PubChem CID23077105
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one
SMILESCCC(O)Cn1c(=O)n(CC(O)CC)c2c(C)cccc21
InChIInChI=1S/C16H24N2O3/c1-4-12(19)9-17-14-8-6-7-11(3)15(14)18(16(17)21)10-13(20)5-2/h6-8,12-13,19-20H,4-5,9-10H2,1-3H3
InChIKeyIYFFEQWXEANARY-UHFFFAOYSA-N
XLogP1.65
TPSA67.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one?
The IUPAC name of 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one (CID 23077105) is 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one.
What is the SMILES notation for 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one?
The canonical SMILES for 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one is CCC(O)Cn1c(=O)n(CC(O)CC)c2c(C)cccc21.
What is the InChIKey of 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one?
The InChIKey is IYFFEQWXEANARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-12(19)9-17-14-8-6-7-11(3)15(14)18(16(17)21)10-13(20)5-2/h6-8,12-13,19-20H,4-5,9-10H2,1-3H3.
What are the key properties of 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one?
1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one has a molecular weight of 292.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one is sourced from PubChem (CID 23077105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).