5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole

C15H17N3O3 — CID 61214973

IUPAC5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole
SMILESCOC1CNC(c2ncc(-c3ccc4c(c3)OCO4)[nH]2)C1
InChIInChI=1S/C15H17N3O3/c1-19-10-5-11(16-6-10)15-17-7-12(18-15)9-2-3-13-14(4-9)21-8-20-13/h2-4,7,10-11,16H,5-6,8H2,1H3,(H,17,18)
InChIKeyGCIJHTCJJCWSIV-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.85
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole

5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole (PubChem CID 61214973) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole
PubChem CID61214973
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole
SMILESCOC1CNC(c2ncc(-c3ccc4c(c3)OCO4)[nH]2)C1
InChIInChI=1S/C15H17N3O3/c1-19-10-5-11(16-6-10)15-17-7-12(18-15)9-2-3-13-14(4-9)21-8-20-13/h2-4,7,10-11,16H,5-6,8H2,1H3,(H,17,18)
InChIKeyGCIJHTCJJCWSIV-UHFFFAOYSA-N
XLogP1.85
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole (CID 61214973) is 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole is COC1CNC(c2ncc(-c3ccc4c(c3)OCO4)[nH]2)C1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole?
The InChIKey is GCIJHTCJJCWSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-19-10-5-11(16-6-10)15-17-7-12(18-15)9-2-3-13-14(4-9)21-8-20-13/h2-4,7,10-11,16H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole?
5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole has a molecular weight of 287.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole is sourced from PubChem (CID 61214973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).