5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one

C13H14N4O — CID 11413816

IUPAC5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2ccc(-n3ccnc3)cc21
InChIInChI=1S/C13H14N4O/c1-9(2)17-12-7-10(16-6-5-14-8-16)3-4-11(12)15-13(17)18/h3-9H,1-2H3,(H,15,18)
InChIKeyBMOYIYPTKDLYHH-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.10
Rot. Bonds2

About 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one

5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 11413816) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one
PubChem CID11413816
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2ccc(-n3ccnc3)cc21
InChIInChI=1S/C13H14N4O/c1-9(2)17-12-7-10(16-6-5-14-8-16)3-4-11(12)15-13(17)18/h3-9H,1-2H3,(H,15,18)
InChIKeyBMOYIYPTKDLYHH-UHFFFAOYSA-N
XLogP2.10
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one (CID 11413816) is 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one is CC(C)n1c(=O)[nH]c2ccc(-n3ccnc3)cc21.
What is the InChIKey of 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is BMOYIYPTKDLYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9(2)17-12-7-10(16-6-5-14-8-16)3-4-11(12)15-13(17)18/h3-9H,1-2H3,(H,15,18).
What are the key properties of 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one?
5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 242.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 11413816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).